Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:18 UTC
Update Date2022-03-07 02:52:55 UTC
HMDB IDHMDB0031320
Secondary Accession Numbers
  • HMDB31320
Metabolite Identification
Common Name1,3-Butanediol
Description1,3-Butanediol, also known as b-butylene glycol or BD, 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). 1,3-Butanediol is a bitter and odorless tasting compound. 1,3-Butanediol has been detected, but not quantified, in several different foods, such as green bell peppers, orange bell peppers, pepper (c. annuum), red bell peppers, and yellow bell peppers. This could make 1,3-butanediol a potential biomarker for the consumption of these foods. A butanediol compound having two hydroxy groups in the 1- and 3-positions.
Structure
Data?1563862109
Synonyms
ValueSource
(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
Chemical FormulaC4H10O2
Average Molecular Weight90.121
Monoisotopic Molecular Weight90.068079564
IUPAC Namebutane-1,3-diol
Traditional Name1,3-butanediol
CAS Registry Number107-88-0
SMILES
CC(O)CCO
InChI Identifier
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChI KeyPUPZLCDOIYMWBV-UHFFFAOYSA-N
Chemical Taxonomy
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

Biological location

Source

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point< -50 °CNot Available
Boiling Point207.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 25 °CNot Available
LogP-0.290The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+116.21831661259
DarkChem[M-H]-110.39231661259
DeepCCS[M+H]+122.3430932474
DeepCCS[M-H]-120.10630932474
DeepCCS[M-2H]-156.01430932474
DeepCCS[M+Na]+130.62630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3-ButanediolCC(O)CCO1610.5Standard polar33892256
1,3-ButanediolCC(O)CCO802.2Standard non polar33892256
1,3-ButanediolCC(O)CCO846.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,3-Butanediol,1TMS,isomer #1CC(CCO)O[Si](C)(C)C1003.0Semi standard non polar33892256
1,3-Butanediol,1TMS,isomer #2CC(O)CCO[Si](C)(C)C976.5Semi standard non polar33892256
1,3-Butanediol,2TMS,isomer #1CC(CCO[Si](C)(C)C)O[Si](C)(C)C1098.9Semi standard non polar33892256
1,3-Butanediol,1TBDMS,isomer #1CC(CCO)O[Si](C)(C)C(C)(C)C1210.0Semi standard non polar33892256
1,3-Butanediol,1TBDMS,isomer #2CC(O)CCO[Si](C)(C)C(C)(C)C1191.5Semi standard non polar33892256
1,3-Butanediol,2TBDMS,isomer #1CC(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1504.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,3-Butanediol EI-B (Non-derivatized)splash10-002g-9000000000-3c919c2dc91ea11f96902017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Butanediol EI-B (Non-derivatized)splash10-0007-9000000000-8ebe37c5aa22df7ae5572017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Butanediol EI-B (Non-derivatized)splash10-002g-9000000000-3c919c2dc91ea11f96902018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Butanediol EI-B (Non-derivatized)splash10-0007-9000000000-8ebe37c5aa22df7ae5572018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Butanediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ed-9000000000-c5284fbbfa520bd1fa8b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Butanediol GC-MS (2 TMS) - 70eV, Positivesplash10-0100-9530000000-708a913526afb7cf3b0a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Butanediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Butanediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Butanediol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Butanediol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Butanediol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Butanediol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Butanediol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-002g-9000000000-60200c691a2f25ef35ca2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Butanediol 10V, Positive-QTOFsplash10-00di-9000000000-9bc550078151b0ce685e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Butanediol 20V, Positive-QTOFsplash10-05fr-9000000000-6607a8f9c47aca01083a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Butanediol 40V, Positive-QTOFsplash10-0a4l-9000000000-5f14358cb649e12c55a72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Butanediol 10V, Negative-QTOFsplash10-000i-9000000000-79782af5d75d3b8625a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Butanediol 20V, Negative-QTOFsplash10-0abi-9000000000-3fe844f5e373efb7fcd22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Butanediol 40V, Negative-QTOFsplash10-0ab9-9000000000-e0a5ac044021bf9e3e242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Butanediol 10V, Positive-QTOFsplash10-0a4i-9000000000-ddf0feb724794b1b525e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Butanediol 20V, Positive-QTOFsplash10-0a4j-9000000000-2fbc1e559d9cd9789ea72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Butanediol 40V, Positive-QTOFsplash10-0a4i-9000000000-54e029c3501bdbc95bcf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Butanediol 10V, Negative-QTOFsplash10-000i-9000000000-09fc38b483234e7b66aa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Butanediol 20V, Negative-QTOFsplash10-05fu-9000000000-a5dac98614e64d8ef56f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Butanediol 40V, Negative-QTOFsplash10-0a4l-9000000000-407e035ef20f881904192021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003379
KNApSAcK IDC00052096
Chemspider ID13837670
KEGG Compound IDC20335
BioCyc IDCPD-12276
BiGG IDNot Available
Wikipedia Link1,3-Butanediol
METLIN IDNot Available
PubChem Compound7896
PDB IDNot Available
ChEBI ID52683
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1018691
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .