Geranic acid

C₁₀H₁₆O₂CAS 459-80-3168.24 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid

Properties

Molecular formula: C₁₀H₁₆O₂
Molar mass: 168.24 g/mol
Exact mass: 168.1150 Da
Density: 1.1 g/mL
Melting point: 185–186 °C (decomposes)
Boiling point: 118–120 °C (at 0.1 Torr)
logP: 2.76Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4

Hazards

Warning

H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation14.8% of notifiers

Aggregated from 311 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P280, P302+P352, P317, P321, P332+P317, P362+P364, P501

Identifiers

CAS number

459-80-3

SMILES

CC(C)=CCCC(C)=CC(=O)O

InChIKey

ZHYZQXUYZJNEHD-UHFFFAOYSA-N

InChI

InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)

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

Names and synonyms

3 names

2,6-Octadienoic acid, 3,7-dimethyl-
3,7-Dimethyl-2,6-octadienoic acid
NSC 229335

Work with Geranic 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Squalene111-02-453 % similar Squalene7683-64-953 % similar Farnesylacetone1117-52-853 % similar Geranylacetone3796-70-153 % similar Teprenone6809-52-553 % similar 6,10-Dimethyl-5,9-undecadien-2-one689-67-853 % similar 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one762-29-853 % similar 3-Methyl-2-butenoic acid541-47-952 % similar

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

Same formula

Cyclohexyl methacrylate101-43-9 Ethyl 2-octynoate10519-20-7 Methyl 2-nonynoate111-80-8 Ethyl cyclohexylideneacetate1552-92-7 1-Methylcyclopentyl methacrylate178889-45-7 (1S,2S,5S)-2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one1845-25-6 (1R,2R,5R)-(+)-2-Hydroxy-3-pinanone24047-72-1 2-Propenoic acid 1-ethylcyclopentyl ester326925-69-3

Elsewhere

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