Record Information
Version1.0
Creation date2010-04-08 22:09:57 UTC
Update date2019-11-26 03:06:01 UTC
Primary IDFDB012034
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsoprenyl alcohol
DescriptionIsoprenyl alcohol, also known as CH2=chc(CH3)2oh or methylbutenol, 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 ). Isoprenyl alcohol is an earthy, herbal, and oily tasting compound. Isoprenyl alcohol has been detected, but not quantified in, several different foods, such as blackberries (Rubus), blackcurrants (Ribes nigrum), citrus, evergreen blackberries (Rubus laciniatus), and fruits. This could make isoprenyl alcohol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isoprenyl alcohol.
CAS Number115-18-4
Structure
Thumb
Synonyms
SynonymSource
1,1-Dimethyl-2-propen-1-olChEBI
1,1-Dimethyl-2-propenolChEBI
1,1-Dimethyl-2-propenyl alcohoChEBI
1,1-Dimethylallyl alcoholChEBI
2-Methyl but-3-ene-2-olChEBI
2-Methyl-2-hydroxy-3-buteneChEBI
2-Methyl-3-buten-2-olChEBI
2-Methyl-3-buten-2-yl alcoholChEBI
3-Hydroxy-3-methyl-1-buteneChEBI
3-Hydroxy-3-methylbuteneChEBI
3-Methyl-1-buten-3-olChEBI
alpha,alpha-Dimethylallyl alcoholChEBI
CH2=chc(CH3)2ohChEBI
DimethylvinylcarbinolChEBI
DimethylvinylmethanolChEBI
MethylbutenolChEBI
VinyldimethylcarbinolChEBI
a,a-Dimethylallyl alcoholGenerator
Α,α-dimethylallyl alcoholGenerator
1, 1-Dimethyl-2-propenolHMDB
1, 1-Dimethylallyl alcoholHMDB
1,1-Dimethyl-2-propanolHMDB
1,1-Dimethylallyl alcholHMDB
2-Methyl-3-butene-2-olHMDB
2-Methylbut-3-en-2-olHMDB
3-Butyn-2-ol, 2-methyl- (8ci,9ci)HMDB
3-Methyl-1-butene-3-olHMDB
3-Methyl-buten-(1)-ol-(3)HMDB
3-Hydroxy-3-methylbutene, titanium saltMeSH, HMDB
3-Hydroxy-3-methylbutene, tantalum saltMeSH, HMDB
3-Hydroxy-3-methylbutene, aluminum saltMeSH, HMDB
3-Hydroxy-3-methylbutene, geranium (4+) saltMeSH, HMDB
3-Hydroxy-3-methylbutene, niobium (5+) saltMeSH, HMDB
Isoprenyl alcoholChEBI
α,α-dimethylallyl alcoholbiospider
1-Buten-3-ol, 3-methyl-biospider
2-methyl but-3-ene-2-olbiospider
3-Buten-2-ol, 2-methyl-biospider
3-Butyn-2-ol, 2-methyl- (8CI,9CI)biospider
Alpha,alpha-dimethylallyl alcoholbiospider
CH2=CHC(CH3)2OHbiospider
Predicted PropertiesNot Available
Chemical FormulaC5H10O
IUPAC name
InChI IdentifierInChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
InChI KeyHNVRRHSXBLFLIG-UHFFFAOYSA-N
Isomeric SMILESCC(C)(O)C=C
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
Classification
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 ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting Point-28 oC
Boiling PointBp 98-99°DFC
Experimental Water Solubility1000 mg/mLBEILSTEIN
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID7959
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8257
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33854
CRC / DFC (Dictionary of Food Compounds) IDHCR77-T:HCR77-T
EAFUS ID2274
Dr. Duke ID2-METHYL-3-BUTEN-2-OL
BIGG IDNot Available
KNApSAcK IDC00035905
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID115-18-4
GoodScent IDrw1040251
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
herb
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).