1,3-Propanediol, 2,2-dimethyl- (CHEM009746)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:10:28 UTC
Update Date2016-11-09 01:14:03 UTC
Accession NumberCHEM009746
Identification
Common Name1,3-Propanediol, 2,2-dimethyl-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(HOCH2)2ch2ChEBI
1,3-DihydroxypropaneChEBI
1,3-PROPANDIOLChEBI
1,3-Propylene glycolChEBI
1,3-PropylenediolChEBI
2-(Hydroxymethyl)ethanolChEBI
2-DeoxyglycerolChEBI
beta-Propylene glycolChEBI
CH2(CH2OH)2ChEBI
HO(CH2)3ohChEBI
HOCH2CH2CH2OHChEBI
Omega-propanediolChEBI
Trimethylene glycolChEBI
b-Propylene glycolGenerator
Β-propylene glycolGenerator
1,3-PropanediolChEBI
Chemical FormulaC3H8O2
Average Molecular Mass76.094 g/mol
Monoisotopic Mass76.052 g/mol
CAS Registry Number126-30-7
IUPAC Namepropane-1,3-diol
Traditional Namepropanediol
SMILESOCCCO
InChI IdentifierInChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChI KeyYPFDHNVEDLHUCE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility859 g/LALOGPS
logP-1.2ALOGPS
logP-1.1ChemAxon
logS1.05ALOGPS
pKa (Strongest Acidic)15.6ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity19.42 m³·mol⁻¹ChemAxon
Polarizability8.15 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-00lr-2900000000-0e567dbe8fe1b032ef75Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-057i-9000000000-8a78b7d323abef680facSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-057i-9000000000-32874f2605e2fa74ff9dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-005a-9000000000-bad8799fb53a02fae87cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-63fcc71befb5522c9d1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9000000000-bbcc713dd0cac22ea56fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6v-9000000000-e7b64fa0199a33f503d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-9000000000-82362f147b347f2ac49aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6u-9000000000-01e25fb3951367deccc8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4e852e94793d069ed221Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB02774
HMDB IDHMDB0062150
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-347
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1,3-Propanediol
Chemspider IDNot Available
ChEBI ID16109
PubChem Compound ID10442
Kegg Compound IDC02457
YMDB IDYMDB02312
ECMDB IDM2MDB005712
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10531640
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16020043
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17439666