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Chemical substance record

Tert-butanol

75-65-0C4H10O74.123 g/mol

A tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2. — ChEBI

Safety references

Safety documents & references

2 indexed references
US · NIOSH

Occupational chemical safety guide

tert-Butyl alcohol

Read official guide
JP · NITE

Government GHS classification

R04-C-050-JNIOSH, MOE · FY2022

View classification

Find a product-specific SDS

Safety guides and government classification records are not a manufacturer’s SDS. Match supplier, product number, concentration, physical form, region and revision before using a document.

Identity & molecular properties

Source-linked values
CAS number75-65-0ChEBI ↗
Molecular formulaC4H10OChEBI ↗
Molar mass74.123 g/molChEBI ↗
Monoisotopic mass74.07316 DaChEBI ↗
Formal charge0ChEBI ↗
ChEBI identifierCHEBI:45895ChEBI ↗

Cross-source molecular data

PubChem
Molar mass74.12 g/molPubChem ↗
Exact mass74.073164938 DaPubChem ↗
Computed XLogP0.5PubChem ↗
Topological polar surface area (Ų)20.2PubChem ↗
H-bond donors1PubChem ↗
H-bond acceptors1PubChem ↗
Rotatable bonds0PubChem ↗

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

Copy any identifier
tert-butanol
2-methylpropan-2-ol
DKGAVHZHDRPRBM-UHFFFAOYSA-N
CC(C)(C)O
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

Names & synonyms

2-methylpropan-2-ol

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

Roles recorded in ChEBI

human xenobiotic metabolite

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

Safety classification · Japan

NITE / Japanese government
Japan · FY2022 source classification
tert-Butanol · R04-C-050-JNIOSH, MOE
EndpointReported classification
CarcinogenicityCategory 2

Selected source-reported endpoints. Other endpoints, rationales and conditions remain in the original classification. Missing or unlisted information does not mean non-hazardous. This is not a global classification or transport decision.

Read the original NITE classification

Mass ↔ amount of substance

Calculated from sourced mass
Equivalent amount
0.0134911 mol

Uses 74.123 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 · 4 atoms
64.82%
O
Oxygen · 1 atom
21.58%
H
Hydrogen · 10 atoms
13.60%

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
Toxicokinetics of human exposure to methyl tertiary-butyl ether (MTBE) following short-term controlled exposures. ↗Journal of exposure analysis and environmental epidemiology · 2001 Mar-Apr · PMID 11409007
Characterization of tert-butyl alcohol binding to alpha2u-globulin in F-344 rats. ↗Toxicological sciences : an official journal of the Society of Toxicology · 2001 Aug · PMID 11452135

Sources & record history

Checked 27 Sep 2026
EMBL-EBI ChEBI · CHEBI:45895

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

NCBI PubChem · CID 6386 · 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.