Home/Chemicals/72-18-4

Chemical substance record

L-valine

72-18-4C₅H₁₁NO₂117.148 g/mol

Organic/Inorganic Small MoleculeChEBI source record

The L-enantiomer of valine. — ChEBI

Safety references

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Identity & molecular properties

Source-linked values

CAS number	72-18-4	ChEBI ↗
Molecular formula	C₅H₁₁NO₂	ChEBI ↗
Molar mass	117.148 g/mol	ChEBI ↗
Monoisotopic mass	117.07898 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:16414	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	117.15 g/mol	PubChem ↗
Exact mass	117.078978594 Da	PubChem ↗
Computed XLogP	-2.3	PubChem ↗
Topological polar surface area (Å²)	63.3	PubChem ↗
H-bond donors	2	PubChem ↗
H-bond acceptors	3	PubChem ↗
Rotatable bonds	2	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

L-valine

IUPAC name

L-valine

InChIKey

KZSNJWFQEVHDMF-BYPYZUCNSA-N

SMILES

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

InChI

InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

Classification & relationships

ChEBI ontology

L-alpha-amino acidChEBI parent class · 15705 ↗pyruvate family amino acidChEBI parent class · 26463 ↗valineChEBI parent class · 27266 ↗proteinogenic amino acidChEBI parent class · 83813 ↗

carboxylic acid amino acid organic molecular entity

Roles recorded in ChEBI

micronutrientnutraceuticalmouse metaboliteSaccharomyces cerevisiae metaboliteEscherichia coli metabolitehuman metabolitealgal metabolite

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00853621 mol

Uses 117.148 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 5 atoms

51.26%

O

Oxygen · 2 atoms

27.31%

N

Nitrogen · 1 atom

11.96%

H

Hydrogen · 11 atoms

9.46%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Valine may be the first limiting branched-chain amino acid in egg protein in men. ↗The Journal of nutrition · 2003 Nov · PMID 14608070

High-frequency reversion of geminivirus replication protein mutants during infection. ↗Journal of virology · 2007 Oct · PMID 17670823

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:16414

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 6287 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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