Record Information
Version1.0
Creation date2010-04-08 22:05:46 UTC
Update date2018-01-23 18:58:42 UTC
Primary IDFDB003379
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,3-Butanediol
DescriptionSolv. for flavouring agents 1,3-Butanediol is an organic chemical, an alcohol. It is commonly used as a solvent for food flavouring agents and is a co-monomer used in certain polyurethane and polyester resins. It is one of four stable isomers of butanediol. In biology, 1,3-butanediol is used as a hypoglycaemic agent. 1,3-Butanediol is found in many foods, some of which are yellow bell pepper, red bell pepper, green bell pepper, and orange bell pepper.
CAS Number107-88-0
Structure
Thumb
Synonyms
SynonymSource
(RS)-1,3-ButandiolChEBI
1,3 Butylene glycolChEBI
1,3-ButandiolChEBI
1,3-Butylene glycolChEBI
1,3-ButylenglykolChEBI
1,3-DihydroxybutaneChEBI
1-Methyl-1,3-propanediolChEBI
beta-Butylene glycolChEBI
Methyltrimethylene glycolChEBI
b-Butylene glycolGenerator
Β-butylene glycolGenerator
(+/-)-1,3-butanediolHMDB
(.+/-.)-1,3-butanediolHMDB
(R)-(-)-Butane-1,3-diolHMDB
(R)-1,3-ButanediolHMDB
(S)-(+)-1,3-ButanediolHMDB
(S)-(+)-Butane-1,3-diolHMDB
(S)-1,3-ButanediolHMDB
1,3-ButanodiolHMDB
BDHMDB
Butane-1,3-diolHMDB
Butylene glycolHMDB
DL-1,3-ButanediolHMDB
1,3-ButanediolChEBI
1,3-Butylene glycol, (14)C-labeledMeSH
1,3-Butylene glycol, (R)-isomerMeSH
1,3-Butylene glycol, (S)-isomerMeSH
1,3-Butylene glycol, (DL)-isomerMeSH
(+/-)-1,3-Butanediolbiospider
β-butylene glycolbiospider
1,3-Butanediol, (.+/-.)-biospider
1,3-Butanediol, (R)-biospider
1,3-Butanediol, (S)-biospider
1,3-butanediol, DL-biospider
Beta-butylene glycolbiospider
Butanediol,1,3-biospider
Predicted Properties
PropertyValueSource
Water Solubility742 g/LALOGPS
logP-0.59ALOGPS
logP-0.73ChemAxon
logS0.92ALOGPS
pKa (Strongest Acidic)15.41ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.84 m³·mol⁻¹ChemAxon
Polarizability9.96 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H10O2
IUPAC namebutane-1,3-diol
InChI IdentifierInChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChI KeyPUPZLCDOIYMWBV-UHFFFAOYSA-N
Isomeric SMILESCC(O)CCO
Average Molecular Weight90.121
Monoisotopic Molecular Weight90.068079564
Classification
Description belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.31%; H 11.18%; O 35.51%DFC
Melting Point<-50 oC
Boiling PointNot Available
Experimental Water Solubility1000 mg/mL at 25 oCRIDDICK,JA et al. (1986)
Experimental logPNot Available
Experimental pKa15.1
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9000000000-3c919c2dc91ea11f9690View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-8ebe37c5aa22df7ae557View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9000000000-3c919c2dc91ea11f9690View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-8ebe37c5aa22df7ae557View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ed-9000000000-c5284fbbfa520bd1fa8bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0100-9530000000-708a913526afb7cf3b0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-9bc550078151b0ce685eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9000000000-6607a8f9c47aca01083aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-5f14358cb649e12c55a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-79782af5d75d3b8625a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abi-9000000000-3fe844f5e373efb7fcd2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-e0a5ac044021bf9e3e24View in MoNA
MSMass Spectrum (Electron Ionization)splash10-002g-9000000000-60200c691a2f25ef35caView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID13837670
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7896
Pubchem Substance IDNot Available
ChEBI ID52683
Phenol-Explorer IDNot Available
DrugBank IDDB02202
HMDB IDHMDB31320
CRC / DFC (Dictionary of Food Compounds) IDCXB60-V:CXB60-V
EAFUS ID406
Dr. Duke IDBUTANE-1,3-DIOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1018691
SuperScent IDNot Available
Wikipedia ID1,3-Butanediol
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
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSshow
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).