AFCDB: 1,3-Butanediol (FDB003379)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:46 UTC

Update date

2020-02-24 19:10:44 UTC

Primary ID

FDB003379

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,3-Butanediol

Description

Solv. 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 Number

107-88-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	742 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-0.73	ChemAxon
logS	0.92	ALOGPS
pKa (Strongest Acidic)	15.41	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	23.84 m³·mol⁻¹	ChemAxon
Polarizability	9.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H10O2

IUPAC name

butane-1,3-diol

InChI Identifier

InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

InChI Key

PUPZLCDOIYMWBV-UHFFFAOYSA-N

Isomeric SMILES

CC(O)CCO

Average Molecular Weight

90.121

Monoisotopic Molecular Weight

90.068079564

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).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glycol (CHEBI:52683 )
butanediol (CHEBI:52683 )
a glycol (CPD-12276 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 53.31%; H 11.18%; O 35.51%	DFC
Melting Point	<-50 oC
Boiling Point	Not Available
Experimental Water Solubility	1000 mg/mL at 25 oC	RIDDICK,JA et al. (1986)
Experimental logP	Not Available
Experimental pKa	15.1
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-002g-9000000000-60200c691a2f25ef35ca	2014-09-20	View Spectrum
GC-MS	1,3-Butanediol, non-derivatized, GC-MS Spectrum	splash10-002g-9000000000-3c919c2dc91ea11f9690	Spectrum
GC-MS	1,3-Butanediol, non-derivatized, GC-MS Spectrum	splash10-0007-9000000000-8ebe37c5aa22df7ae557	Spectrum
GC-MS	1,3-Butanediol, non-derivatized, GC-MS Spectrum	splash10-002g-9000000000-3c919c2dc91ea11f9690	Spectrum
GC-MS	1,3-Butanediol, non-derivatized, GC-MS Spectrum	splash10-0007-9000000000-8ebe37c5aa22df7ae557	Spectrum
Predicted GC-MS	1,3-Butanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00ed-9000000000-c5284fbbfa520bd1fa8b	Spectrum
Predicted GC-MS	1,3-Butanediol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0100-9530000000-708a913526afb7cf3b0a	Spectrum
Predicted GC-MS	1,3-Butanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,3-Butanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,3-Butanediol, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,3-Butanediol, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,3-Butanediol, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,3-Butanediol, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,3-Butanediol, TBDMS_2_1, 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	splash10-00di-9000000000-9bc550078151b0ce685e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9000000000-6607a8f9c47aca01083a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-5f14358cb649e12c55a7	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-79782af5d75d3b8625a1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0abi-9000000000-3fe844f5e373efb7fcd2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000000000-e0a5ac044021bf9e3e24	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-ddf0feb724794b1b525e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-9000000000-2fbc1e559d9cd9789ea7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-54e029c3501bdbc95bcf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-09fc38b483234e7b66aa	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fu-9000000000-a5dac98614e64d8ef56f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-407e035ef20f88190419	2021-09-23	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum

External Links

ChemSpider ID

13837670

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7896

Pubchem Substance ID

Not Available

ChEBI ID

52683

Phenol-Explorer ID

Not Available

DrugBank ID

DB02202

HMDB ID

HMDB31320

CRC / DFC (Dictionary of Food Compounds) ID

CXB60-V:CXB60-V

EAFUS ID

406

Dr. Duke ID

BUTANE-1,3-DIOL

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

rw1018691

SuperScent ID

Not Available

Wikipedia ID

1,3-Butanediol

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

1,3-Butanediol (FDB003379)

Structure for FDB003379 (1,3-Butanediol)