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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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Reference substances

Reference substances

Currently viewing:
IUPAC name:
abieta-7,13-dien-18-oic acid

Inventory

EC number:
208-178-3
EC name:
Abietic acid
CAS number:
514-10-3
CAS number:
514-10-3
Synonyms
Names:
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a- decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4aß,4b?,10a?)]-
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a- decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4aß,4b?,10a?)]- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,10aR)-
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,10aR)-
1R,​4aR,​4bR,​10aR)-​7-​isopropyl-​1,​4a-​dimethyl-​1,​2,​3,​4,​4a,​4b,​5,​6,​10,​10a-​decahydrophenanthrene-​1-​
Identifier:
IUPAC name
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid
Identifier:
IUPAC name
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Identifier:
IUPAC name
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Identifier:
IUPAC name
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid.
Identifier:
IUPAC name
abieta-7,13-dien-18-oic acid
Identifier:
IUPAC name
abieta-​7,​13-​dien-​18-​oic acid
Identifier:
other: InChl
InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)
Identifier:
other: InChl
1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)
Identifier:
other: SMILES notation
C12(C(C(C(=O)O)(C)CCC1)CC=C3C2CCC(=C3)C(C)C)C
Identifier:
other: SMILES notation
C1[C@@H]2[C@@]([C@@H]3C(C=C(C(C)C)CC3)=C1)(CCC[C@]2(C(O)=O)C)C
Identifier:
other: Molecular formula
C20 H30 O2
Identifier:
other: SMILES notation
CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
Identifier:
other: SMILES notation
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
Identifier:
other: SMILES notation
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
Identifier:
other: InChl
InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
Identifier:
other: InChl
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)
Identifier:
other: InChl
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
Identifier:
other: SMILES notation
O=C(O)C1(C2C(C3C(=CC2) C=C(CC3)C(C)C)(CCC1)C)C
Identifier:
other: SMILES notation
O=C(O)C1(C2C(C3C(=CC2)C=C(CC3)C(C)C)(CCC1)C)C
Identifier:
other: SMILES notation
O=C(O)[C@]3([C@@H]2C/C=C1/C=C(\CC[C@@H]1[C@@]2(C)CCC3)C(C)C)C
Identifier:
other: InChl
RSWGJHLUYNHPMX-ONCXSQPRSA-N
Identifier:
other: SMILES notation
The molecular weight is 302.45 g/mol

Molecular and structural information

Molecular formula:
C20H30O2
Molecular weight:
302.451
SMILES notation:
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
InChl:
InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)
Structural formula:
Chemical structure

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