(3S)-3-Methylpentanoic acid

C₆H₁₂O₂CAS 1730-92-3116.16 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₆H₁₂O₂
Molar mass: 116.16 g/mol
Exact mass: 116.0837 Da
Density: 0.9735 g/mL (at 30 °C)
Boiling point: 100–103 °C (at 12.5 Torr)
logP: 1.51Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

1730-92-3

SMILES

CC[C@H](C)CC(=O)O

InChIKey

IGIDLTISMCAULB-YFKPBYRVSA-N

InChI

InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1

Weigh it out

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

Names and synonyms

8 names

Pentanoic acid, 3-methyl-, (3S)-
Valeric acid, 3-methyl-, (S)-(+)-
Pentanoic acid, 3-methyl-, (S)-
(+)-3-Methylvaleric acid
(S)-3-Methylpentanoic acid
(+)-3-Methylpentanoic acid
(S)-(+)-3-Methylvaleric acid
(S)-3-Methylvaleric acid

Work with (3S)-3-Methylpentanoic 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

3,5,5-Trimethylhexanoic acid3302-10-162 % similar (±)-3-Methyladipic acid3058-01-361 % similar 3-Methylbutanoic acid503-74-254 % similar 5-Methyl-3-heptanone541-85-552 % similar Ethyl 3-methylpentanoate5870-68-852 % similar Beta-hydroxybutyric acid300-85-650 % similar Citronellic acid502-47-650 % similar L-3-Hydroxybutyric acid6168-83-850 % similar

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

Same formula

2-(Hydroxymethyl)tetrahydropyran100-72-1 3-Methylpentanoic acid105-43-1 sec-Butyl acetate105-46-4 Ethyl butyrate105-54-4 Propyl propanoate106-36-5 3,3-Dimethylbutanoic acid1070-83-3 Isobutyl acetate110-19-0 Isoamyl formate110-45-2

Elsewhere

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