Record Information
Version1.0
Creation date2010-04-08 22:05:46 UTC
Update date2020-02-24 19:10:44 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-Butylene glycol, (14)C-labeledHMDB
1,3-Butylene glycol, (DL)-isomerHMDB
1,3-Butylene glycol, (R)-isomerHMDB
1,3-Butylene glycol, (S)-isomerHMDB
Butylene glycolHMDB
(+/-)-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
DL-1,3-ButanediolHMDB
1,3-ButanediolChEBI
(+/-)-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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-002g-9000000000-60200c691a2f25ef35ca2014-09-20View Spectrum
GC-MS1,3-Butanediol, non-derivatized, GC-MS Spectrumsplash10-002g-9000000000-3c919c2dc91ea11f9690Spectrum
GC-MS1,3-Butanediol, non-derivatized, GC-MS Spectrumsplash10-0007-9000000000-8ebe37c5aa22df7ae557Spectrum
GC-MS1,3-Butanediol, non-derivatized, GC-MS Spectrumsplash10-002g-9000000000-3c919c2dc91ea11f9690Spectrum
GC-MS1,3-Butanediol, non-derivatized, GC-MS Spectrumsplash10-0007-9000000000-8ebe37c5aa22df7ae557Spectrum
Predicted GC-MS1,3-Butanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ed-9000000000-c5284fbbfa520bd1fa8bSpectrum
Predicted GC-MS1,3-Butanediol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0100-9530000000-708a913526afb7cf3b0aSpectrum
Predicted GC-MS1,3-Butanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,3-Butanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,3-Butanediol, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,3-Butanediol, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,3-Butanediol, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,3-Butanediol, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,3-Butanediol, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-9bc550078151b0ce685e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9000000000-6607a8f9c47aca01083a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-5f14358cb649e12c55a72016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-79782af5d75d3b8625a12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abi-9000000000-3fe844f5e373efb7fcd22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-e0a5ac044021bf9e3e242016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-ddf0feb724794b1b525e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-9000000000-2fbc1e559d9cd9789ea72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-54e029c3501bdbc95bcf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-09fc38b483234e7b66aa2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fu-9000000000-a5dac98614e64d8ef56f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-407e035ef20f881904192021-09-23View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
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
Food Biomarker OntologyNot Available
VMH 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).