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Reference substances

Reference substances

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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-(1a,4aß,4ba,10aa)]-
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,10aR)-
Identifier:
other: SMILES notation
CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
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

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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