Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:08:00 UTC |
---|
Update date | 2019-11-26 03:02:22 UTC |
---|
Primary ID | FDB008274 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB 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 very slight, alcoholic, and odorless tasting compound. Propylene glycol is found, on average, in the highest concentration within beers. Propylene glycol has also been detected, but not quantified in, cereals and cereal products and mushrooms. This could make propylene glycol a potential biomarker for the consumption of these foods. Propylene glycol is a potentially toxic compound. |
---|
CAS Number | 57-55-6 |
---|
Structure | |
---|
Synonyms | Synonym | 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 | (RS)-1,2-propanediol | HMDB | 1,2-(RS)-propanediol | HMDB | 3-Deoxyglycerol | db_source | E1520 | db_source | FEMA 2940 | db_source | Ilexan P | HMDB | Propylene glycol | biospider | Solargard P | HMDB | α-propyleneglycol | Generator |
|
---|
Predicted Properties | |
---|
Chemical Formula | C3H8O2 |
---|
IUPAC name | propane-1,2-diol |
---|
InChI Identifier | InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 |
---|
InChI Key | DNIAPMSPPWPWGF-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC(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 | |
---|
Ontology |
---|
|
Physiological effect | Health effect: |
---|
Disposition | Route of exposure: Source: Biological location: |
---|
Process | Naturally occurring process: |
---|
Role | Industrial application: |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Liquid | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 47.35%; H 10.60%; O 42.05% | DFC |
---|
Melting Point | -60 oC | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | 1000 mg/mL at 20 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
---|
Experimental logP | -0.92 | HANSCH,C ET AL. (1995) |
---|
Experimental pKa | pKa1 14.9 (25°) | DFC |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
EI-MS | Mass Spectrum (Electron Ionization) | splash10-0002-9000000000-cbc512db1a4c5510015e | 2014-09-20 | View Spectrum | GC-MS | Propylene glycol, non-derivatized, GC-MS Spectrum | splash10-014j-0900000000-d90655d5a614c4ddf998 | Spectrum | GC-MS | Propylene glycol, 2 TMS, GC-MS Spectrum | splash10-014i-1900000000-ab4a1ff05d1275711170 | Spectrum | GC-MS | Propylene glycol, non-derivatized, GC-MS Spectrum | splash10-0002-9000000000-a18bede40461dace657b | Spectrum | GC-MS | Propylene glycol, non-derivatized, GC-MS Spectrum | splash10-0002-9000000000-6d2345a66e2cf8d2d379 | Spectrum | GC-MS | Propylene glycol, non-derivatized, GC-MS Spectrum | splash10-014j-0900000000-d90655d5a614c4ddf998 | Spectrum | GC-MS | Propylene glycol, non-derivatized, GC-MS Spectrum | splash10-014i-1900000000-ab4a1ff05d1275711170 | Spectrum | Predicted GC-MS | Propylene glycol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-055g-9000000000-594a84f802409d0a8265 | Spectrum | Predicted GC-MS | Propylene glycol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0kp0-9520000000-ffe4848ba88742d1a4d6 | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0a7i-9000000000-6c96c59f8ba2e0e5353e | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-005d-9000000000-ae07e4049d24341335ec | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-00aj-9000000000-f455f8f0f79f9970711a | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive | splash10-0002-9000000000-c5bf57086deb14e12495 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive | splash10-0002-9000000000-6d2345a66e2cf8d2d379 | 2012-08-31 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-9000000000-0a1a58ae50ca7bfbc92f | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-9000000000-0c246d88e88be8375dd1 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-5e6c0456bbcc20afb607 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-9000000000-5bf5d9d3c7cf604af9a3 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-9000000000-3499fb432cd119926640 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-36c6bc6082b188beb665 | 2016-09-12 | View Spectrum |
|
---|
NMR | Type | Description | | View |
---|
1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, experimental) | | Spectrum | 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, D2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, D2O, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 500 MHz, H2O, experimental) | | Spectrum |
|
---|
External Links |
---|
ChemSpider ID | 13835224 |
---|
ChEMBL ID | CHEMBL286398 |
---|
KEGG Compound ID | C00583 |
---|
Pubchem Compound ID | 1030 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | DB01839 |
---|
HMDB ID | HMDB01881 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | DFN63-V:DFN63-V |
---|
EAFUS ID | 3201 |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00007410 |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | rw1000381 |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | 1,2-Propanediol |
---|
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 | |
---|
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.
| very slight |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| alcoholic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
|
|
---|
Files |
---|
MSDS | show |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|