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Reference substances

Reference substances

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General information

Inventory

EC number:
254-025-9
EC name:
Potassium [1R-(1α,4aβ,10aα)]-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylate
CAS number:
38592-41-5

No inventory information available

Reference substance information

IUPAC name:
8,11,13-abietatrien-18-oic acid, potassium salt
Synonyms
Names:
potassium (1R)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
Identifier:
IUPAC name
potassium;(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Identifier:
other: Molecular formula
C20H27O2K
Identifier:
other: SMILES notation
[K+].CC(C)C1=CC=C2C(CCC3[C@@](C)(CCC[C@]23C)C([O-])=O)=C1

CAS information

CAS number:
38592-41-5

Molecular and structural information

Molecular formula:
C20H28O2.K
Molecular weight:
ca. 338.5
SMILES notation:
CC(C)C(C=C1)=CC2=C1C3(C)C(CC2)[C@](C)(C([O-])=O)CCC3.[K+]
InChl:
InChI=1/C20H28O2.K/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;/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22);/q;+1/p-1/t17?,19-,20-;/s2
Structural formula:
Chemical structure