2-methyl-2,4-pentanediol (CHEM009201)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:00:07 UTC
Update Date2016-11-09 01:13:57 UTC
Accession NumberCHEM009201
Identification
Common Name2-methyl-2,4-pentanediol
ClassSmall Molecule
DescriptionA glycol in which the two hydroxy groups are at positions 2 and 4 of 2-methylpentane (isopentane).
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,1,3-Trimethyl-1,3-propanediolChEBI
1,1,3-TrimethyltrimethylenediolChEBI
1,3,3-Trimethyl-1,3-propanediolChEBI
1,3-Dimethyl-3-hydroxybutanolChEBI
2,4-Dihydroxy-2-methylpentaneChEBI
2-Methyl pentane-2,4-diolChEBI
2-Methyl-2,4-pentandiolChEBI
2-Methyl-2,4-pentanediolChEBI
4-Methyl-2,4-pentanediolChEBI
alpha,alpha,Alpha'-trimethyltrimethylene glycolChEBI
Hexylene glycolChEBI
MPDChEBI
a,a,Alpha'-trimethyltrimethylene glycolGenerator
Α,α,alpha'-trimethyltrimethylene glycolGenerator
Hexylene glycol, titanium(4+) saltMeSH
2-Methylpentane-2,4-diolMeSH
Chemical FormulaC6H14O2
Average Molecular Mass118.176 g/mol
Monoisotopic Mass118.099 g/mol
CAS Registry Number107-41-5
IUPAC Name2-methylpentane-2,4-diol
Traditional Name2-methyl-2,4-pentanediol
SMILESCC(O)CC(C)(C)O
InChI IdentifierInChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
InChI KeySVTBMSDMJJWYQN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Secondary alcohol
  • Hydrocarbon derivative
  • 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 Solubility162 g/LALOGPS
logP0.34ALOGPS
logP-0.035ChemAxon
logS0.14ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.89 m³·mol⁻¹ChemAxon
Polarizability13.54 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-7900000000-f41821990574a9b3e36aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-9500000000-12c0d0d82d8403ce6901Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-87cc2f54c7071d0b59fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-8900000000-e737d53dac5aa425551dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-9400000000-f8259d981ed6e362b3b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-3c0b6baa9456d9c8793eSpectrum
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 IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Methyl-2,4-pentanediol
Chemspider IDNot Available
ChEBI ID62995
PubChem Compound ID7870
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14524450
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20185893
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=2529099
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=886995