ChemArche
Sign inAccount

Molecule record

valine

C5H11NO2

117.15 g/mol

2D structure for valine

Molecular properties

Formula
C5H11NO2
Molar mass
117.15 g·mol−1
Exact mass
117.0790 Da
1
2
3
63.30 Ų
-2.3 (PubChem computed XLogP3-AA descriptor)
CAS
72-18-4
PubChem CID
6287

Interactions

Polarity
Often polar; exact polarity depends on size, substitution, and ionization state.
Acid-base behavior
Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
Intermolecular forces
Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.

Functional groups

Alcohol
Amine
Carboxylic acid

Physical properties

PropertyValueConditionsSource
Logp-2.3PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • (2S)-2-amino-3-methylbutanoate
  • (2S)-2-amino-3-methylbutanoic acid
  • (S)-2-Amino-3-methylbutanoic acid
  • (S)-2-Amino-3-methylbutyric acid
  • (S)-Valine
  • (S)-alpha-Amino-beta-methylbutyric acid
  • 2-Amino-3-methylbutyric acid
  • 2-amino-3-methylbutanoate
Show all 23 synonyms
  • 72-18-4
  • CHEBI:16414
  • CHEBI:27266
  • DTXSID40883233
  • HG18B9YRS7
  • L-Val
  • L-Valine High
  • L-alpha-Amino-beta-methylbutyric acid
  • L-valin
  • L-valine
  • NSC-76038
  • Valinum
  • l valine
  • l-(+)-alpha-Aminoisovaleric acid
  • valina

Structure identifiers

Canonical SMILES
CC(C)[C@@H](C(=O)O)N
Isomeric SMILES
CC(C)[C@@H](C(=O)O)N
InChI
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKey
KZSNJWFQEVHDMF-BYPYZUCNSA-N
PubChem CID
6287

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

Peak assignments

3350 cm−1broad O-H (simulated)
3000 cm−1broad acid O-H (simulated)
1710 cm−1C=O acid (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for valine; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for valine; not experimental data.

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record