Bovine Metabolome Database: Showing metabocard for Propylene glycol (BMDB0001881)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:48:34 UTC

Update Date

2020-05-11 20:55:49 UTC

BMDB ID

BMDB0001881

Secondary Accession Numbers

BMDB01881

Metabolite Identification

Common Name

Propylene glycol

Description

Propylene glycol, also known as 1,2-propanediol or methyl glycol, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. Propylene glycol is an extremely weak basic (essentially neutral) compound (based on its pKa). Propylene glycol exists in all living species, ranging from bacteria to humans. Propylene glycol is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Dihydroxypropane	ChEBI
1,2-Propanediol	ChEBI
1,2-Propylenglykol	ChEBI
2-Hydroxypropanol	ChEBI
alpha-Propyleneglycol	ChEBI
CH3CH(OH)CH2OH	ChEBI
HOCH2CH(OH)CH3	ChEBI
HOCH2CH(OH)Me	ChEBI
Isopropylene glycol	ChEBI
MeCH(OH)CH2OH	ChEBI
Methyl glycol	ChEBI
Methylethyl glycol	ChEBI
Methylethylene glycol	ChEBI
Monopropylene glycol	ChEBI
PPD	ChEBI
a-Propyleneglycol	Generator
Α-propyleneglycol	Generator
(RS)-1,2-Propanediol	HMDB
1,2-(RS)-Propanediol	HMDB
1,2-Propylene glycol	HMDB
2,3-Propanediol	HMDB
a-Propylene glycol	HMDB
Aliphatic alcohol	HMDB
alpha-Propylene glycol	HMDB
Chilisa fe	HMDB
DL-1,2-Propanediol	HMDB
DL-Propylene glycol	HMDB
Dowfrost	HMDB
Glycol	HMDB
Ilexan p	HMDB
Inhibited 1,2-propylene glycol	HMDB
Prolugen	HMDB
Propane-1,2-diol	HMDB
Propanediol	HMDB
Propylene glycol usp	HMDB
Propylenglycol	HMDB
Sentry propylene glycol	HMDB
Sirlene	HMDB
Solar winter ban	HMDB
Solargard p	HMDB
Trimethyl glycol	HMDB
Ucar 35	HMDB
Propan-1,2-diol	HMDB
Monohydrate, propylene glycol	HMDB
Propylene glycol, (R)-isomer	HMDB
Propylene glycol, (S)-isomer	HMDB
1,2 Propanediol	HMDB
Glycol, propylene	HMDB
Propylene glycol, (+-)-isomer	HMDB
Propylene glycol monohydrate	HMDB
Propylene glycol sodium salt	HMDB

Chemical Formula

C₃H₈O₂

Average Molecular Weight

76.0944

Monoisotopic Molecular Weight

76.0524295

IUPAC Name

propane-1,2-diol

Traditional Name

1,2-propanediol

CAS Registry Number

57-55-6

SMILES

CC(O)CO

InChI Identifier

InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

InChI Key

DNIAPMSPPWPWGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

1,2-diols

Alternative Parents

Substituents

Secondary alcohol
1,2-diol
Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

propane-1,2-diols (CHEBI:16997 )
glycol (CHEBI:16997 )
DL-12-Propanediol (PROPANE-1-2-DIOL )

Ontology

Status

Detected but not Quantified

Origin

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-60 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000 mg/mL at 20 °C	Not Available
LogP	-0.92	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-0.79	ChemAxon
logS	1.1	ALOGPS
pKa (Strongest Acidic)	14.47	ChemAxon
pKa (Strongest Basic)	-2.9	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	1	ChemAxon
Refractivity	18.97 m³·mol⁻¹	ChemAxon
Polarizability	8.01 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-014j-0900000000-d90655d5a614c4ddf998	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-014i-1900000000-ab4a1ff05d1275711170	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-a18bede40461dace657b	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-6d2345a66e2cf8d2d379	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014j-0900000000-d90655d5a614c4ddf998	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-1900000000-ab4a1ff05d1275711170	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-055g-9000000000-594a84f802409d0a8265	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0kp0-9520000000-ffe4848ba88742d1a4d6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0a7i-9000000000-6c96c59f8ba2e0e5353e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-005d-9000000000-ae07e4049d24341335ec	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-00aj-9000000000-f455f8f0f79f9970711a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0002-9000000000-c5bf57086deb14e12495	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0002-9000000000-6d2345a66e2cf8d2d379	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-0a1a58ae50ca7bfbc92f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9000000000-0c246d88e88be8375dd1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-5e6c0456bbcc20afb607	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-5bf5d9d3c7cf604af9a3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-9000000000-3499fb432cd119926640	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-36c6bc6082b188beb665	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-cbc512db1a4c5510015e	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 500 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Epidermis
Intestine
Liver
Neuron
Platelet
Semen
Skeletal Muscle
Testis

Pathways

Name	SMPDB/Pathwhiz	KEGG
Pyruvate Metabolism		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Epidermis	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Intestine	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31867104	details
Neuron	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Platelet	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Semen	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 29634739	details
Skeletal Muscle	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Testis	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details