Showing Compound 2-Methyl-2-buten-1-ol (FDB012874)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:24 UTC

Update date

2019-11-26 03:07:47 UTC

Primary ID

FDB012874

Secondary Accession Numbers

FDB012875

Chemical Information

FooDB Name

2-Methyl-2-buten-1-ol

Description

2-Methyl-2-buten-1-ol belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). 2-Methyl-2-buten-1-ol is a green and oily tasting compound. 2-Methyl-2-buten-1-ol has been detected, but not quantified in, several different foods, such as blackberries (Rubus), fruits, herbs and spices, evergreen blackberries (Rubus laciniatus), and prickly pears (Opuntia). This could make 2-methyl-2-buten-1-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-2-buten-1-ol.

CAS Number

4675-87-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2Z)-2-Methyl-2-buten-1-ol	HMDB
(e)-2-Methyl-2-buten-1-ol	MeSH
2-buten-1-ol, 2-methyl-	biospider
2-Methyl-2-buten-1-ol	MeSH
2-Methyl-2-buten-1-ol, (e)-isomer	MeSH
2-Methyl-2-buten-1-ol, (Z)-isomer	MeSH
2-Methyl-2-butenol	HMDB
2-methyl-2-butenol	biospider
2-Methyl-but-2-ene-1-ol	HMDB
2-Methylbut-2-en-1-ol	HMDB

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	91.2 g/L	ALOGPS
logP	1.03	ALOGPS
logP	0.84	ChemAxon
logS	0.02	ALOGPS
pKa (Strongest Acidic)	16.75	ChemAxon
pKa (Strongest Basic)	-2	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	27.38 m³·mol⁻¹	ChemAxon
Polarizability	10.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H10O

IUPAC name

(2E)-2-methylbut-2-en-1-ol

InChI Identifier

InChI=1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3+

InChI Key

NEJDKFPXHQRVMV-HWKANZROSA-N

Isomeric SMILES

C\C=C(/C)CO

Average Molecular Weight

86.1323

Monoisotopic Molecular Weight

86.073164942

Classification

Description

Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 69.72%; H 11.70%; O 18.58%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Methyl-2-buten-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6r-9000000000-8d77ed4932913c4951db	Spectrum
Predicted GC-MS	2-Methyl-2-buten-1-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00g3-9200000000-a42be99b13a670ee93cf	Spectrum
Predicted GC-MS	2-Methyl-2-buten-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Methyl-2-buten-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-9000000000-d2042d28d5739fa6f0e2	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-9a78afc61362acd6c13e	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldi-9000000000-c5db9fa56ac93ad4d04f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-239d9fe5affd5116b254	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-5b1c0f84c6f88f200617	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-f5531cb02baa405eee0a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-2091e44a102d8284a813	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-7d04c92b87d4d5a171f2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-0061f3a53eb531a25755	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-13c3d4b2254b96312f2f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-abcc4b57bf7e9b9870ab	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0frf-9000000000-789ce9fa88a6ff2a921e	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6433417

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

HMP63-U:HMP63-U

EAFUS ID

2276

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1046591

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference