ContaminantDB: 2-METHYL-3-BUTEN-2-OL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:14:51 UTC

Update Date

2016-11-09 01:09:45 UTC

Accession Number

CHEM006527

Identification

Common Name

2-METHYL-3-BUTEN-2-OL

Class

Small Molecule

Description

A tertiary alcohol that is 3-methylbut-1-ene carrying a hydroxy substituent at position 3.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1-Dimethyl-2-propen-1-ol	ChEBI
1,1-Dimethyl-2-propenol	ChEBI
1,1-Dimethyl-2-propenyl alcoho	ChEBI
1,1-Dimethylallyl alcohol	ChEBI
2-Methyl but-3-ene-2-ol	ChEBI
2-Methyl-2-hydroxy-3-butene	ChEBI
2-Methyl-3-buten-2-ol	ChEBI
2-Methyl-3-buten-2-yl alcohol	ChEBI
3-Hydroxy-3-methyl-1-butene	ChEBI
3-Hydroxy-3-methylbutene	ChEBI
3-Methyl-1-buten-3-ol	ChEBI
alpha,alpha-Dimethylallyl alcohol	ChEBI
CH2=chc(CH3)2oh	ChEBI
Dimethylvinylcarbinol	ChEBI
Dimethylvinylmethanol	ChEBI
Methylbutenol	ChEBI
Vinyldimethylcarbinol	ChEBI
a,a-Dimethylallyl alcohol	Generator
Α,α-dimethylallyl alcohol	Generator
1, 1-Dimethyl-2-propenol	HMDB
1, 1-Dimethylallyl alcohol	HMDB
1,1-Dimethyl-2-propanol	HMDB
1,1-Dimethylallyl alchol	HMDB
2-Methyl-3-butene-2-ol	HMDB
2-Methylbut-3-en-2-ol	HMDB
3-Butyn-2-ol, 2-methyl- (8ci,9ci)	HMDB
3-Methyl-1-butene-3-ol	HMDB
3-Methyl-buten-(1)-ol-(3)	HMDB
3-Hydroxy-3-methylbutene, titanium salt	MeSH, HMDB
3-Hydroxy-3-methylbutene, tantalum salt	MeSH, HMDB
3-Hydroxy-3-methylbutene, aluminum salt	MeSH, HMDB
3-Hydroxy-3-methylbutene, geranium (4+) salt	MeSH, HMDB
3-Hydroxy-3-methylbutene, niobium (5+) salt	MeSH, HMDB
Isoprenyl alcohol	ChEBI

Chemical Formula

C₅H₁₀O

Average Molecular Mass

86.132 g/mol

Monoisotopic Mass

86.073 g/mol

CAS Registry Number

115-18-4

IUPAC Name

2-methylbut-3-en-2-ol

Traditional Name

3-buten-2-ol, 2-methyl-

SMILES

CC(C)(O)C=C

InChI Identifier

InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3

InChI Key

HNVRRHSXBLFLIG-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

an alcohol (CPD-13614 )

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	29.4 g/L	ALOGPS
logP	1.2	ALOGPS
logP	0.91	ChemAxon
logS	-0.47	ALOGPS
pKa (Strongest Acidic)	17.84	ChemAxon
pKa (Strongest Basic)	-1.6	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	1	ChemAxon
Refractivity	26.48 m³·mol⁻¹	ChemAxon
Polarizability	10.07 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adl-9000000000-d70a3ec2038d4a4bacff	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-009f-9300000000-efc01b641b807f346e9a	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	splash10-014i-9000000000-86a9d9f2cfe6736f75f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-1d12d0cf92a49c0e5205	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9000000000-832cf6ed4f4d38085021	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-91737f48e8c01dd76f40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9000000000-7258d8b666127480a11f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-5c162d0dd2c1dc8d99ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-50a1a2960709c5f19bef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9000000000-a45a5647a91fd1bb55a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9000000000-676ad0e6fda3b7b19775	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-2091e44a102d8284a813	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-16e831cea0512cdc6efd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uxr-9000000000-7b6ecebd059861a614c8	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00dl-9000000000-8dbe4fbdeca8fb3eb68e	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum