ContaminantDB: tert-Butyl alcohol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:32:28 UTC

Update Date

2016-11-09 01:09:16 UTC

Accession Number

CHEM004017

Identification

Common Name

tert-Butyl alcohol

Class

Small Molecule

Description

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

Contaminant Sources

Clean Air Act Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(CH3)3C-OH	ChEBI
1,1-Dimethylethanol	ChEBI
t-Butanol	ChEBI
t-Butyl alchohol	ChEBI
t-Butylalkohol	ChEBI
Tert-butyl alcohol	ChEBI
TERTIARY-butyl alcohol	ChEBI
Trimethylcarbinol	ChEBI
Trimethylmethanol	ChEBI
2-Methyl N-propan-2-ol	HMDB
2-Methyl-2-propanol	HMDB
Alcohol, tert-butyl	HMDB, MeSH
Dimethylethanol	HMDB
t-Butyl alcohol	HMDB
t-Butyl hydroxide	HMDB
Tert-butanol	HMDB
Tert-butyl hydroxide	HMDB
Tert-butylalcohol	HMDB
Trimethyl carbinol	HMDB
Trimethyl methanol	HMDB
Trimethyl-methanol	HMDB
Alcohol, tertiary-butyl	MeSH, HMDB
Tertiary butyl alcohol	MeSH, HMDB
t Butanol	MeSH, HMDB
Tert butanol	MeSH, HMDB
Tert butyl alcohol	MeSH, HMDB

Chemical Formula

C₄H₁₀O

Average Molecular Mass

74.122 g/mol

Monoisotopic Mass

74.073 g/mol

CAS Registry Number

75-65-0

IUPAC Name

2-methylpropan-2-ol

Traditional Name

2-methyl-2-propanol

SMILES

CC(C)(C)O

InChI Identifier

InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

InChI Key

DKGAVHZHDRPRBM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Tertiary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary alcohol (CHEBI:45895 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	154 g/L	ALOGPS
logP	0.7	ALOGPS
logP	0.54	ChemAxon
logS	0.32	ALOGPS
pKa (Strongest Acidic)	18.09	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	22.07 m³·mol⁻¹	ChemAxon
Polarizability	8.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-71044e5a650abb3d5b60	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-e1e141eb4262f5c1a3e6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-de7e1d9fd31a3d61613f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-6712497b9eeb1353c71a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-71044e5a650abb3d5b60	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-e1e141eb4262f5c1a3e6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-de7e1d9fd31a3d61613f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-6712497b9eeb1353c71a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9000000000-65e69abee9404e664df2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9100000000-b73ffe3b2d82b1714dcb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-ca19c44f73a1dccab5a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-ac023b2b1ce2ca5673a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-5a545ef0bc2b130c379b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-3557c9b7b0b9398f2036	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-d61d5f6174998980c367	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-883fa142a5870653a624	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-2aeeb231544bed908c5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-b0818591ffca1f29c3ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-53bfeec057cd9311150f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-4256cf8850659dacd159	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-4256cf8850659dacd159	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000000000-da8c30989484df97c2d3	Spectrum