6-Phenylhexanoic acid

C12H16O2CAS 5581-75-9192.26 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C12H16O2
Molar mass
192.26 g/mol
Exact mass
192.1150 Da
logP
2.87Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
5581-75-9
SMILES
C1=CC=C(C=C1)CCCCCC(=O)O
InChIKey
JTXZPQIXIXYMDY-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)

Weigh it out

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

Work with 6-Phenylhexanoic 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

9-Phenylnonanoic acid16269-06-0100 % similar 8-Phenyloctanoic acid26547-51-3100 % similar 7-Phenyl heptanoic acid40228-90-8100 % similar Benzenepentadecanoic acid40228-93-1100 % similar Benzenepentanoic acid2270-20-496 % similar 4-Phenylbutyric acid1821-12-185 % similar Phenylpropanoic acid501-52-074 % similar 16-(Benzyloxy)-16-oxohexadecanoic acid146004-98-066 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isobutyl phenylacetate102-13-6 Benzyl isovalerate103-38-8 2-Phenylethyl isobutyrate103-48-0 2-Phenylethyl butanoate103-52-6 Butyl phenylacetate122-43-0 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-0 1,1-Dimethylethyl 4-methylbenzoate13756-42-8 Dimethylbenzylcarbinyl acetate151-05-3

Elsewhere

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