Basic information
- CAS
125-93-9- Standard SMILES
CC(C)C1C=C2CCC3C(C)(C(=O)OCC(COC(=O)C4(C)CCCC5(C)C6CCC(C(C)C)C=C6CCC45)OC(=O)C4(C)CCCC5(C)C6CCC(C(C)C)C=C6CCC45)CCCC3(C)C2CC1- InChIKey
KZAOFYDFGRIAQU-UHFFFAOYSA-N- Molecular formula
- C63H98O6
- Average molar mass
- 951.4 g/mol
- Monoisotopic mass
- 950.73634084
Names & identifiers
- Preferred name
- Abietic acid, dihydro-, triester with glycerol
- IUPAC
- 2,3-bis[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy]propyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carboxylate
- English name
- 1,2,3-propanetriyl [1R-(1alpha,4abeta,4balpha,10aalpha)]-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylate
- Molecular formula
- C63H98O6
- Molecular weight
- 951.45
Names & synonyms
125-93-9Abietic acid, dihydro-, triester with glycerolHSDB 5607EINECS 204-761-1DTXSID8010145591-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, 1,2,3-propanetriyl ester, (1R-(1alpha,4abeta,4balpha,10aalpha))-1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, 1,1',1''-(1,2,3-propanetriyl) ester, (1R,1'R,1''R,4aR,4'aR,4''aR,4bR,4'bR,4''bR,10aR,10'aR,10''aR)-1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, 1,2,3-propanetriyl ester, (1theta-(1alpha,4abeta,4balpha,10aalpha))-RefChem:108530DTXCID9014371281,2,3Propanetriyl (1R(1alpha,4abeta,4balpha,10aalpha))1,2,3,4,4a,4b,5,6,7,9,10,10adodecahydro7isopropyl1,4adimethylphenanthren1carboxylate1Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10adodecahydro1,4adimethyl7(1methylethyl), 1,1',1''(1,2,3propanetriyl) ester, (1R,1'R,1''R,4aR,4'aR,4''aR,4bR,4'bR,4''bR,10aR,10'aR,10''aR)
Properties
Computed structural properties
- XLogP
- 17.2
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 14
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 1,950
Experimental & physicochemical properties
Chemical ClassesBiological Agents -> Rosin and Derivatives
Physicochemical properties
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- EPA Substance Registry System
- 1 · 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, 1,2,3-propanetriyl ester, (1R,1'R,1''R,4aR,4'aR,4''aR,4bR,4'bR,4''bR,10aR,10'aR,10''aR)- (125-93-9)
- TSCA
- TSCA listed
- Hazardous Substances Data
- 125 · 125-93-9(Hazardous Substances Data)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, 1,2,3-propanetriyl ester, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, 1,2,3-propanetriyl ester, (1R,1'R,1''R,4aR,4'aR,4''aR,4bR,4'bR,4''bR,10aR,10'aR,10''aR)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryEmergency treatment: Non-toxic ingestion; [HSDB] See Abietic acid.
Safety data
- tsca
- TSCA listed
- Hazardous Substances Data
- 125-93-9(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
Uses
Used as a resin in adhesives and chewing gum; [HSDB]
Working with Glues and Adhesives [Category: Other]
TACKIFYING RESIN FOR ADHESIVES-ESP HOT-MELT ADHESIVES
TACKIFYING RESIN IN CHEWING GUM
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
(1979) No Data
(1981) No Data
Methods of ManufacturingHYDROGENATION OF ABIETIC ACID FOLLOWED BY REACTION WITH GLYCEROL
General Manufacturing Information1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, 1,1',1''-(1,2,3-propanetriyl) ester, (1R,1'R,1''R,4aR,4'aR,4''aR,4bR,4'bR,4''bR,10aR,10'aR,10''aR)-: ACTIVE
Suppliers1 total
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Related reactions
0 records
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Compound notes
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