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Monoterpenoids

A diverse, modified class of terpenoids comprising two isoprene units and containing oxygen functionality or missing a methyl group; they have relevance to the pharmaceutical, cosmetic, agricultural, and food industries.

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1
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Pulegone, 92%, pract.

CAS: 89-82-7 Molecular Formula: C10H16O Molecular Weight (g/mol): 152.24 MDL Number: MFCD00063000 InChI Key: NZGWDASTMWDZIW-QMMMGPOBSA-N Synonym: --pulegone,s---pulegone,pulegone,-,unii-hl7z89m60h,cyclohexanone, 5-methyl-2-1-methylethylidene-, s,s-p-menth-4 8-en-3-one,s-2-isopropylidene-5-methylcyclohexanone,5s-5-methyl-2-propan-2-ylidenecyclohexan-1-one PubChem CID: 638012 ChEBI: CHEBI:81226 IUPAC Name: (5S)-5-methyl-2-propan-2-ylidenecyclohexan-1-one SMILES: CC1CCC(=C(C)C)C(=O)C1

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PubChem CID 638012
CAS 89-82-7
Molecular Weight (g/mol) 152.24
ChEBI CHEBI:81226
MDL Number MFCD00063000
SMILES CC1CCC(=C(C)C)C(=O)C1
Synonym --pulegone,s---pulegone,pulegone,-,unii-hl7z89m60h,cyclohexanone, 5-methyl-2-1-methylethylidene-, s,s-p-menth-4 8-en-3-one,s-2-isopropylidene-5-methylcyclohexanone,5s-5-methyl-2-propan-2-ylidenecyclohexan-1-one
IUPAC Name (5S)-5-methyl-2-propan-2-ylidenecyclohexan-1-one
InChI Key NZGWDASTMWDZIW-QMMMGPOBSA-N
Molecular Formula C10H16O
2
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Linalyl acetate, 95%, synthetic

CAS: 115-95-7 Molecular Formula: C12H20O2 Molecular Weight (g/mol): 196.28 MDL Number: MFCD00008907 InChI Key: UWKAYLJWKGQEPM-UHFFFAOYSA-N Synonym: linalyl acetate,linalool acetate,bergamiol,bergamol,linalol acetate,lynalyl acetate,licareol acetate,bergamot mint oil,acetic acid linalool ester,3,7-dimethyl-1,6-octadien-3-ol acetate PubChem CID: 8294 ChEBI: CHEBI:78333 IUPAC Name: 3,7-dimethylocta-1,6-dien-3-yl acetate SMILES: CC(=CCCC(C)(C=C)OC(=O)C)C

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PubChem CID 8294
CAS 115-95-7
Molecular Weight (g/mol) 196.28
ChEBI CHEBI:78333
MDL Number MFCD00008907
SMILES CC(=CCCC(C)(C=C)OC(=O)C)C
Synonym linalyl acetate,linalool acetate,bergamiol,bergamol,linalol acetate,lynalyl acetate,licareol acetate,bergamot mint oil,acetic acid linalool ester,3,7-dimethyl-1,6-octadien-3-ol acetate
IUPAC Name 3,7-dimethylocta-1,6-dien-3-yl acetate
InChI Key UWKAYLJWKGQEPM-UHFFFAOYSA-N
Molecular Formula C12H20O2
3
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l-Menthone, 85%

CAS: 14073-97-3 Molecular Formula: C10H18O Molecular Weight (g/mol): 154.25 MDL Number: MFCD00001634,MFCD00136033 InChI Key: NFLGAXVYCFJBMK-BDAKNGLRSA-N Synonym: --menthone,l-menthone,menthone,trans-menthone,p-menthone,neomenthone,menthone racemic,trans-p-menthan-3-one,2s,5r-2-isopropyl-5-methylcyclohexanone,l-menthan-3-one PubChem CID: 26447 ChEBI: CHEBI:15410 IUPAC Name: (2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one SMILES: CC(C)[C@@H]1CC[C@@H](C)CC1=O

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PubChem CID 26447
CAS 14073-97-3
Molecular Weight (g/mol) 154.25
ChEBI CHEBI:15410
MDL Number MFCD00001634,MFCD00136033
SMILES CC(C)[C@@H]1CC[C@@H](C)CC1=O
Synonym --menthone,l-menthone,menthone,trans-menthone,p-menthone,neomenthone,menthone racemic,trans-p-menthan-3-one,2s,5r-2-isopropyl-5-methylcyclohexanone,l-menthan-3-one
IUPAC Name (2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
InChI Key NFLGAXVYCFJBMK-BDAKNGLRSA-N
Molecular Formula C10H18O
4
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Citral, 95%, mixture of cis and trans

CAS: 5392-40-5 Molecular Formula: C10H16O Molecular Weight (g/mol): 152.24 MDL Number: MFCD00006997 InChI Key: WTEVQBCEXWBHNA-JXMROGBWSA-N Synonym: citral,geranial,trans-citral,3,7-dimethylocta-2,6-dienal,geranialdehyde,e-citral,citral a,2e-3,7-dimethylocta-2,6-dienal,alpha-citral,lemsyn gb PubChem CID: 638011 ChEBI: CHEBI:16980 IUPAC Name: (2E)-3,7-dimethylocta-2,6-dienal SMILES: CC(C)=CCC\C(C)=C\C=O

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PubChem CID 638011
CAS 5392-40-5
Molecular Weight (g/mol) 152.24
ChEBI CHEBI:16980
MDL Number MFCD00006997
SMILES CC(C)=CCC\C(C)=C\C=O
Synonym citral,geranial,trans-citral,3,7-dimethylocta-2,6-dienal,geranialdehyde,e-citral,citral a,2e-3,7-dimethylocta-2,6-dienal,alpha-citral,lemsyn gb
IUPAC Name (2E)-3,7-dimethylocta-2,6-dienal
InChI Key WTEVQBCEXWBHNA-JXMROGBWSA-N
Molecular Formula C10H16O
5
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Linalool, 97%

CAS: 78-70-6 Molecular Formula: C10H18O Molecular Weight (g/mol): 154.25 MDL Number: MFCD00008906 InChI Key: CDOSHBSSFJOMGT-UHFFFAOYSA-N Synonym: linalool,linalol,3,7-dimethyl-1,6-octadien-3-ol,allo-ocimenol,beta-linalool,linalyl alcohol,1,6-octadien-3-ol, 3,7-dimethyl,+--linalool,p-linalool,linanool PubChem CID: 6549 ChEBI: CHEBI:17580 IUPAC Name: 3,7-dimethylocta-1,6-dien-3-ol SMILES: CC(=CCCC(C)(C=C)O)C

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PubChem CID 6549
CAS 78-70-6
Molecular Weight (g/mol) 154.25
ChEBI CHEBI:17580
MDL Number MFCD00008906
SMILES CC(=CCCC(C)(C=C)O)C
Synonym linalool,linalol,3,7-dimethyl-1,6-octadien-3-ol,allo-ocimenol,beta-linalool,linalyl alcohol,1,6-octadien-3-ol, 3,7-dimethyl,+--linalool,p-linalool,linanool
IUPAC Name 3,7-dimethylocta-1,6-dien-3-ol
InChI Key CDOSHBSSFJOMGT-UHFFFAOYSA-N
Molecular Formula C10H18O
6
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4-Isopropylbenzoic acid, 98+%

CAS: 536-66-3 Molecular Formula: C10H12O2 Molecular Weight (g/mol): 164.2 MDL Number: MFCD00002564 InChI Key: CKMXAIVXVKGGFM-UHFFFAOYSA-N Synonym: 4-isopropylbenzoic acid,cuminic acid,cumic acid,p-isopropylbenzoic acid,4-1-methylethyl benzoic acid,benzoic acid, 4-1-methylethyl,4-propan-2-yl benzoic acid,benzoic acid, p-isopropyl,p-cumic acid,4-isopropyl benzoic acid PubChem CID: 10820 ChEBI: CHEBI:28122 IUPAC Name: 4-propan-2-ylbenzoic acid SMILES: CC(C)C1=CC=C(C=C1)C(=O)O

EDGE
PubChem CID 10820
CAS 536-66-3
Molecular Weight (g/mol) 164.2
ChEBI CHEBI:28122
MDL Number MFCD00002564
SMILES CC(C)C1=CC=C(C=C1)C(=O)O
Synonym 4-isopropylbenzoic acid,cuminic acid,cumic acid,p-isopropylbenzoic acid,4-1-methylethyl benzoic acid,benzoic acid, 4-1-methylethyl,4-propan-2-yl benzoic acid,benzoic acid, p-isopropyl,p-cumic acid,4-isopropyl benzoic acid
IUPAC Name 4-propan-2-ylbenzoic acid
InChI Key CKMXAIVXVKGGFM-UHFFFAOYSA-N
Molecular Formula C10H12O2
7
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(R)-(-)-Linalool, 95% (sum of enantiomers)

CAS: 126-91-0 Molecular Formula: C10H18O Molecular Weight (g/mol): 154.25 MDL Number: MFCD00135469 InChI Key: CDOSHBSSFJOMGT-JTQLQIEISA-N Synonym: --linalool,3r-linalool,r---linalool,unii-3u21e3v8i2,1,6-octadien-3-ol, 3,7-dimethyl-, 3r,3r-3,7-dimethylocta-1,6-dien-3-ol,l-linalool,3r,7-dimethylocta-1,6-dien-3-ol,r-3,7-dimethylocta-1,6-dien-3-ol,linalool + PubChem CID: 443158 ChEBI: CHEBI:28 IUPAC Name: (3R)-3,7-dimethylocta-1,6-dien-3-ol SMILES: CC(=CCCC(C)(C=C)O)C

PubChem CID 443158
CAS 126-91-0
Molecular Weight (g/mol) 154.25
ChEBI CHEBI:28
MDL Number MFCD00135469
SMILES CC(=CCCC(C)(C=C)O)C
Synonym --linalool,3r-linalool,r---linalool,unii-3u21e3v8i2,1,6-octadien-3-ol, 3,7-dimethyl-, 3r,3r-3,7-dimethylocta-1,6-dien-3-ol,l-linalool,3r,7-dimethylocta-1,6-dien-3-ol,r-3,7-dimethylocta-1,6-dien-3-ol,linalool +
IUPAC Name (3R)-3,7-dimethylocta-1,6-dien-3-ol
InChI Key CDOSHBSSFJOMGT-JTQLQIEISA-N
Molecular Formula C10H18O
9

DL-10-Camphorsulfonic acid, sodium salt, 98%

CAS: 34850-66-3 Molecular Formula: C10H15NaO4S Molecular Weight (g/mol): 254.28 MDL Number: MFCD00135623 InChI Key: AWMAOFAHBPCBHJ-UHFFFAOYSA-M Synonym: sodium camphorsulfonate,sodium 7,7-dimethyl-2-oxobicyclo 2.2.1 heptan-1-yl methanesulfonate,sodium +/--10-camphorsulfonate,d-camphor-10-sulfonic acid sodium salt,sodium camphorsulfonate anion,bicyclo 2.2.1 heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, sodium salt,+--sodium camphorsulfonate,sodium 2-oxobornane-10-sulphonate,sodium di-10-camphorsulfonate PubChem CID: 23686666 IUPAC Name: sodium;(7,7-dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methanesulfonate SMILES: CC1(C2CCC1(C(=O)C2)CS(=O)(=O)[O-])C.[Na+]

PubChem CID 23686666
CAS 34850-66-3
Molecular Weight (g/mol) 254.28
MDL Number MFCD00135623
SMILES CC1(C2CCC1(C(=O)C2)CS(=O)(=O)[O-])C.[Na+]
Synonym sodium camphorsulfonate,sodium 7,7-dimethyl-2-oxobicyclo 2.2.1 heptan-1-yl methanesulfonate,sodium +/--10-camphorsulfonate,d-camphor-10-sulfonic acid sodium salt,sodium camphorsulfonate anion,bicyclo 2.2.1 heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, sodium salt,+--sodium camphorsulfonate,sodium 2-oxobornane-10-sulphonate,sodium di-10-camphorsulfonate
IUPAC Name sodium;(7,7-dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methanesulfonate
InChI Key AWMAOFAHBPCBHJ-UHFFFAOYSA-M
Molecular Formula C10H15NaO4S
10

Menthofuran, 95%

CAS: 494-90-6 Molecular Formula: C10H14O Molecular Weight (g/mol): 150.221 MDL Number: MFCD00041851 InChI Key: YGWKXXYGDYYFJU-UHFFFAOYSA-N Synonym: menthofuran,menthofurane,3,9-epoxy-p-mentha-3,8-diene,benzofuran, 4,5,6,7-tetrahydro-3,6-dimethyl,p-mentha-3,8-diene, 3,9-epoxy,4,5,6,7-tetrahydro-3,6-dimethylbenzofuran,fema no. 3235,4,5,6,7-tetrahydro-3,6-dimethylcoumarone,r-menthofuran,3,6-dimethyl-4,5,6,7-tetrahydrobenzo 2,1-b furan PubChem CID: 329983 ChEBI: CHEBI:50542 IUPAC Name: 3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran SMILES: CC1CCC2=C(C1)OC=C2C

PubChem CID 329983
CAS 494-90-6
Molecular Weight (g/mol) 150.221
ChEBI CHEBI:50542
MDL Number MFCD00041851
SMILES CC1CCC2=C(C1)OC=C2C
Synonym menthofuran,menthofurane,3,9-epoxy-p-mentha-3,8-diene,benzofuran, 4,5,6,7-tetrahydro-3,6-dimethyl,p-mentha-3,8-diene, 3,9-epoxy,4,5,6,7-tetrahydro-3,6-dimethylbenzofuran,fema no. 3235,4,5,6,7-tetrahydro-3,6-dimethylcoumarone,r-menthofuran,3,6-dimethyl-4,5,6,7-tetrahydrobenzo 2,1-b furan
IUPAC Name 3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran
InChI Key YGWKXXYGDYYFJU-UHFFFAOYSA-N
Molecular Formula C10H14O
11

D(+)-Fenchone, 97%

CAS: 4695-62-9 Molecular Formula: C10H16O Molecular Weight (g/mol): 152.24 MDL Number: MFCD00070689 InChI Key: LHXDLQBQYFFVNW-XCBNKYQSSA-N Synonym: +-fenchone,1s-1,3,3-trimethylbicyclo 2.2.1 heptan-2-one,1s-1,3,3-trimethyl-norbornan-2-one PubChem CID: 1201521 ChEBI: CHEBI:165 IUPAC Name: (1R,4S)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one SMILES: CC1(C2CCC(C2)(C1=O)C)C

PubChem CID 1201521
CAS 4695-62-9
Molecular Weight (g/mol) 152.24
ChEBI CHEBI:165
MDL Number MFCD00070689
SMILES CC1(C2CCC(C2)(C1=O)C)C
Synonym +-fenchone,1s-1,3,3-trimethylbicyclo 2.2.1 heptan-2-one,1s-1,3,3-trimethyl-norbornan-2-one
IUPAC Name (1R,4S)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one
InChI Key LHXDLQBQYFFVNW-XCBNKYQSSA-N
Molecular Formula C10H16O
12

(-)-Myrtenal, 98%

CAS: 18486-69-6 Molecular Formula: C10H14O Molecular Weight (g/mol): 150.22 MDL Number: MFCD00074768 InChI Key: KMRMUZKLFIEVAO-UHFFFAOYNA-N Synonym: --myrtenal,1r-2-pinen-10-al,fema no. 3395,1r-6,6-dimethylbicyclo 3.1.1 hept-2-en-2-carboxaldehyde,2-norpinene-2-carboxaldehyde, 6,6-dimethyl-8ci,bicyclo 3.1.1 hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-, 1s,1r---myrtenal,1r---myrtenal, analytical standard,--myrtenal sum of enantiomers, gc PubChem CID: 1201529 SMILES: CC1(C)C2CC1C(C=O)=CC2

PubChem CID 1201529
CAS 18486-69-6
Molecular Weight (g/mol) 150.22
MDL Number MFCD00074768
SMILES CC1(C)C2CC1C(C=O)=CC2
Synonym --myrtenal,1r-2-pinen-10-al,fema no. 3395,1r-6,6-dimethylbicyclo 3.1.1 hept-2-en-2-carboxaldehyde,2-norpinene-2-carboxaldehyde, 6,6-dimethyl-8ci,bicyclo 3.1.1 hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-, 1s,1r---myrtenal,1r---myrtenal, analytical standard,--myrtenal sum of enantiomers, gc
InChI Key KMRMUZKLFIEVAO-UHFFFAOYNA-N
Molecular Formula C10H14O
13
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4-Isopropylbenzaldehyde, 98%

CAS: 122-03-2 Molecular Formula: C10H12O Molecular Weight (g/mol): 148.21 MDL Number: MFCD00006953 InChI Key: WTWBUQJHJGUZCY-UHFFFAOYSA-N Synonym: 4-isopropylbenzaldehyde,cuminaldehyde,cuminic aldehyde,cumaldehyde,cuminal,p-cumic aldehyde,cumic aldehyde,cuminyl aldehyde,p-isopropylbenzaldehyde,benzaldehyde, 4-1-methylethyl PubChem CID: 326 ChEBI: CHEBI:28671 IUPAC Name: 4-propan-2-ylbenzaldehyde SMILES: CC(C)C1=CC=C(C=O)C=C1

PubChem CID 326
CAS 122-03-2
Molecular Weight (g/mol) 148.21
ChEBI CHEBI:28671
MDL Number MFCD00006953
SMILES CC(C)C1=CC=C(C=O)C=C1
Synonym 4-isopropylbenzaldehyde,cuminaldehyde,cuminic aldehyde,cumaldehyde,cuminal,p-cumic aldehyde,cumic aldehyde,cuminyl aldehyde,p-isopropylbenzaldehyde,benzaldehyde, 4-1-methylethyl
IUPAC Name 4-propan-2-ylbenzaldehyde
InChI Key WTWBUQJHJGUZCY-UHFFFAOYSA-N
Molecular Formula C10H12O
14
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Thymol, 99%

CAS: 89-83-8 Molecular Formula: C10H14O Molecular Weight (g/mol): 150.22 MDL Number: MFCD00002309 InChI Key: MGSRCZKZVOBKFT-UHFFFAOYSA-N Synonym: thymol,2-isopropyl-5-methylphenol,5-methyl-2-isopropylphenol,thyme camphor,3-p-cymenol,6-isopropyl-m-cresol,thymic acid,isopropyl cresol,5-methyl-2-1-methylethyl phenol,6-isopropyl-3-methylphenol PubChem CID: 6989 ChEBI: CHEBI:27607 IUPAC Name: 5-methyl-2-propan-2-ylphenol SMILES: CC1=CC(=C(C=C1)C(C)C)O

PubChem CID 6989
CAS 89-83-8
Molecular Weight (g/mol) 150.22
ChEBI CHEBI:27607
MDL Number MFCD00002309
SMILES CC1=CC(=C(C=C1)C(C)C)O
Synonym thymol,2-isopropyl-5-methylphenol,5-methyl-2-isopropylphenol,thyme camphor,3-p-cymenol,6-isopropyl-m-cresol,thymic acid,isopropyl cresol,5-methyl-2-1-methylethyl phenol,6-isopropyl-3-methylphenol
IUPAC Name 5-methyl-2-propan-2-ylphenol
InChI Key MGSRCZKZVOBKFT-UHFFFAOYSA-N
Molecular Formula C10H14O
15

Geraniol, 97%

CAS: 106-24-1 Molecular Formula: C10H18O Molecular Weight (g/mol): 154.253 MDL Number: MFCD00002917 InChI Key: GLZPCOQZEFWAFX-JXMROGBWSA-N Synonym: geraniol,lemonol,geranyl alcohol,trans-geraniol,e-geraniol,e-nerol,trans-3,7-dimethyl-2,6-octadien-1-ol,e-3,7-dimethylocta-2,6-dien-1-ol,2e-3,7-dimethylocta-2,6-dien-1-ol,geraniol extra PubChem CID: 637566 ChEBI: CHEBI:17447 IUPAC Name: (2E)-3,7-dimethylocta-2,6-dien-1-ol SMILES: CC(=CCCC(=CCO)C)C

PubChem CID 637566
CAS 106-24-1
Molecular Weight (g/mol) 154.253
ChEBI CHEBI:17447
MDL Number MFCD00002917
SMILES CC(=CCCC(=CCO)C)C
Synonym geraniol,lemonol,geranyl alcohol,trans-geraniol,e-geraniol,e-nerol,trans-3,7-dimethyl-2,6-octadien-1-ol,e-3,7-dimethylocta-2,6-dien-1-ol,2e-3,7-dimethylocta-2,6-dien-1-ol,geraniol extra
IUPAC Name (2E)-3,7-dimethylocta-2,6-dien-1-ol
InChI Key GLZPCOQZEFWAFX-JXMROGBWSA-N
Molecular Formula C10H18O