Showing Compound D-Propylene glycol (FDB023838)

Record Information

Version

1.0

Creation date

2011-09-21 00:35:34 UTC

Update date

2020-04-21 18:02:33 UTC

Primary ID

FDB023838

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

D-Propylene glycol

Description

(S)-Propane-1,2-diol, also known as (S)-1,2-propanediol or (S)-propylene glycol, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions (S)-Propane-1,2-diol exists in all living organisms, ranging from bacteria to humans (S)-Propane-1,2-diol has been detected, but not quantified in, several different foods, such as loquats (Eriobotrya japonica), lingonberries (Vaccinium vitis-idaea), burdocks (Arctium lappa), rapes (Brassica napus var. napus), and cloves (Syzygium aromaticum). This could make (S)-propane-1,2-diol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (S)-Propane-1,2-diol.

CAS Number

4254-15-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(S)-1,2-Propanediol	ChEBI
(S)-Propylene glycol	ChEBI
(2S)-Propane-1,2-diol	HMDB
(+)-(S)-1,2-Propanediol	HMDB
(+)-1,2-Propanediol	HMDB
(2S)-1,2-Propanediol	HMDB
(S)-(+)-Propane-1,2-diol	HMDB
(S)-(+)-Propylene glycol	HMDB
(S)-2-Hydroxy-1-propanol	HMDB
(S)-2-Hydroxypropanol	HMDB
(S)-Propane-1,2-diol	HMDB
1,2(S)-Propanediol	HMDB
1,2-(RS)-Propanediol	HMDB
1,2-Dihydroxypropane	HMDB
1,2-Propanediol	HMDB
1,2-Propylene glycol	HMDB
2,3-Propanediol	HMDB
2-Hydroxypropanol	HMDB
3-Deoxy-sn-glycerol	HMDB
Isopropylene glycol	HMDB
L-(+)-Propanediol	HMDB
L-(+)-Propylene glycol	HMDB
L-1,2-Propanediol	HMDB
Methylethyl glycol	HMDB
Methylethylene glycol	HMDB
Monopropylene glycol	HMDB
Propylene glycol	HMDB
alpha-Propylene glycol	HMDB
α-Propylene glycol	HMDB
(S)-alpha-Propylene glycol	manual
D-Propylene glycol	manual

Predicted Properties

Property	Value	Source
Water Solubility	952 g/L	ALOGPS
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	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C3H8O2

IUPAC name

(2S)-propane-1,2-diol

InChI Identifier

InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1

InChI Key

DNIAPMSPPWPWGF-VKHMYHEASA-N

Isomeric SMILES

C[C@H](O)CO

Average Molecular Weight

76.0944

Monoisotopic Molecular Weight

76.0524295

Classification

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-diol (CHEBI:29002 )

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
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
Predicted GC-MS	D-Propylene glycol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-055g-9000000000-27df50480b6cca9d0e9b	Spectrum
Predicted GC-MS	D-Propylene glycol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0kp0-9520000000-ffe4848ba88742d1a4d6	Spectrum
Predicted GC-MS	D-Propylene glycol, non-derivatized, 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	splash10-004i-9000000000-0a1a58ae50ca7bfbc92f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9000000000-4f58eaf424aa13185ca2	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-d0e5def95a7a7879dc71	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-5bf5d9d3c7cf604af9a3	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-9000000000-ea5b27ac0cc585591f63	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-ecc48f7be3304c6cc1e0	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-9000000000-ea4d9d80ebf7615e6811	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-a77309b9b0e17e94870d	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-7bb23415e61ec73a459c	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-9000000000-5dba4634f494296e1347	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-2174cc6a153316ad8c52	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a1a685f935041163641b	Spectrum