Methyl Dehydroabietate

HCID 14697

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Basic information

CAS: 1235-74-1
Standard SMILES: COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIKey: PGZCJOPTDHWYES-HMXCVIKNSA-N
Molecular formula: C21H30O2
Average molar mass: 314.5 g/mol
Monoisotopic mass: 314.2245802

Overview

Methyl dehydroabietate is a diterpenoid.

Names & identifiers

Preferred name: Methyl Dehydroabietate
IUPAC: methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
English name: Methyl dehydroabietate
Molecular formula: C21H30O2
Molecular weight: 314.46

Names & synonyms

METHYL DEHYDROABIETATE1235-74-1Methyl dehydroabietyateUNII-4P47O55S2W1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aS,10aR)-methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate4P47O55S2WNSC-81596NSC-1461981-Phenanthrenecarboxylic acid,1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aS,10aR)-(1R,4AS,10AR)-1,2,3,4,4A,9,10,10A-OCTAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-1-PHENANTHRENECARBOXYLIC ACID METHYL ESTER1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-,methyl ester, (1R-(1alpha,4abeta,10aalpha))-

Show more names

Dehydroabietic acid methyl1-PhenanthrenecarboxylicacDEHYDROABIETICACID,METHYLESTERMethyl 8,11,13-Abietatrien-18-oateAbieta-8,11,13-trien-18-oic acid methyl ester13-Isopropylpodocarpa-8,11,13-triene-18-oic acid methyl ester(1R,4aS,10aR)-methyl 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylatemethyl (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate

DTXSID10880714RefChem:157839DTXCID90951052METHYL DEHYDROABIETATE [INCI]1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R-(1alpha,4abeta,10aalpha))-1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-,methyl ester, (1R-(1alpha,4abeta,10aalpha))-(9CI)Phenanthrene-1-carboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-, methyl ester,, (1R-(1alpha,4abeta,10aalpha))-Phenanthrene-1-carboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-, methyl ester,, [1R-(1.alpha.,4a.beta.,10a.alpha.)]-

Database identifiers

CAS: 1235-74-1
PubChem CID: 14697
ChEMBL: CHEMBL12798
ChEBI: CHEBI:228313
UNII: 4P47O55S2W
Nikkaji: J12.782E

Properties

Computed structural properties

XLogP: 5.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 23
Formal charge: 0
Complexity: 457

Experimental & physicochemical properties

CosmeticsViscosity controlling; Emollient; Skin conditioning

Physicochemical properties

Melting point: 63 · 63-65℃
Boiling point: 390.2 · 390.2±31.0 °C(Predicted)
Density: 1.017 · 1.017
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Dichloromethane (Slightly), Ethyl Acetate (Slightly)
form: Solid
color: Off-White
Cosmetics Ingredients Functions: VISCOSITY CONTROLLINGSKIN CONDITIONING - EMOLLIENTSKIN CONDITIONING
LogP: 6.75 · 6.750 (est)
EWG's Food Scores: 1 · 1
FDA UNII: 4 P47O55S2W · 4P47O55S2W
EPA Substance Registry System: Methyl dehydroabietate (1235-74-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

Use ClassificationCosmetics -> Viscosity controlling; Emollient; Skin conditioning

Applications

UsesMethyl dehydroabietate is used as an adhesive in food packaging. It is also used in the preparation of antimicrobial carbazoles.

Suppliers31 total

艾吉析科技（上海）有限公司17717235263 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海康恩博科技有限公司（科小研试剂）400-1388-521 17673770086 · [email protected]

上海腾准生物科技有限公司19821570922 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

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Compound notes

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