Valine methyl ester

HCID 94285

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Basic information

CAS: 4070-48-8
Standard SMILES: COC(=O)[C@@H](N)C(C)C
InChIKey: CEMZBWPSKYISTN-YFKPBYRVSA-N
Molecular formula: C6H13NO2
Average molar mass: 131.17 g/mol
Monoisotopic mass: 131.09462866

Overview

sex pheromone of Phyllophaga (Phytalus) georgiana

Names & identifiers

Preferred name: Valine methyl ester
IUPAC: methyl (2S)-2-amino-3-methylbutanoate
English name: L-Valine methyl ester
Molecular formula: C6H13NO2
Molecular weight: 131.17

Names & synonyms

Valine methyl esterRefChem:1519784070-48-8L-VALINE METHYL ESTERMethyl L-valinateL-Valine, methyl ester(s)-methyl 2-amino-3-methylbutanoateMethyl valinemethyl (2S)-2-amino-3-methylbutanoateH-Val-OMe(S)-2-Amino-3-methyl-butyric acid methyl esterMFCD03695472

Show more names

L-Val-OMeValine methylL-Valine methylMethyl valinateDL-Valine methylO-Methyl-L-valineS-Valine methyl ester

(+)-L-Valine methyl esterCHEMBL1209949methyl (2S)-2-amino-3-methyl-butanoate(L)-Valine methyl esterValine, methyl ester, L-l-val methyl esterL-valine methylesterO-METHYLVALINE

Database identifiers

CAS: 4070-48-8
PubChem CID: 94285
DTXSID: DTXSID20193685
ChEMBL: CHEMBL1209949
UNII: BN7KYU7VDW
Nikkaji: J105.256J

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 101

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 128 · 128-132 °C
Boiling point: 146 ℃ · 146℃
Density: 0.968 · 0.968
Flash point: 21 ℃ · 21℃
storage temp.: 2 · Storage temp. 2-8°C
form: Liquid
pka: 1 · pK1:7.49(+1) (25°C)
color: Colorless to light yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501