Abietic acid

C₂₀H₃₀O₂CAS 514-10-3302.46 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid

Properties

Molecular formula: C₂₀H₃₀O₂
Molar mass: 302.46 g/mol
Exact mass: 302.2246 Da
Melting point: 173.5 °C
Boiling point: 315–385 °C
logP: 5.21Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Stereocentres: R, R, R, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation38.9% of notifiers
H319 Causes serious eye irritation38.9% of notifiers
H335 May cause respiratory irritation38.5% of notifiers
H400 Very toxic to aquatic life25.3% of notifiers

Aggregated from 221 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

514-10-3

SMILES

CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1

InChIKey

RSWGJHLUYNHPMX-ONCXSQPRSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

14 names · show all

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,10aR)-
Podocarpa-7,13-dien-15-oic acid, 13-isopropyl-
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1α,4aβ,4bα,10aα)]-
Abietic acid, (-)-
(1R,4aR,4bR,10aR)-1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid
Sylvic acid
(-)-Abietic acid
7,13-Abietadien-18-oic acid
l-Abietic acid
NSC 25149
Odomit B 10
ZAO
ZAO (natural product)
Abieta-7,13-diene-18-oic acid

Reactions

Abietic acidproduct

Work with Abietic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium abietate14351-66-7Salt

Similar compounds

Isosteviol27975-19-540 % similar Steviol471-80-738 % similar Dehydroabietic acid1740-19-834 % similar d-Camphoric acid124-83-431 % similar Camphoric acid560-09-831 % similar Oleanonic acid17990-42-030 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Eicosapentaenoic acid10417-94-4 Methenolone153-00-4 Mibolerone3704-09-4 Norethandrolone52-78-8 Methyltestosterone58-18-4 Methyl-1-testosterone65-04-3 Kaurenoic acid6730-83-2 Levopimaric acid79-54-9

Elsewhere

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