chempirical

2-Methyl-2,4-pentanediol

C6H14O2CAS 107-41-5118.18 g/mol

Open in Covalent MOL file
HOOH
Alcohol

Properties

Molecular formula
C6H14O2
Molar mass
118.18 g/mol
Exact mass
118.0994 Da
Density
0.92 g/mL
Melting point
−50 °C
Boiling point
198 °C
Flash point
93 °C (closed cup)
Water solubility
miscible
logP
0.53Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
107-41-5
SMILES
CC(O)CC(C)(C)O
InChIKey
SVTBMSDMJJWYQN-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

12 names
  • 2,4-Pentanediol, 2-methyl-
  • 2,4-Dihydroxy-2-methylpentane
  • Diolane
  • Hexylene glycol
  • Isol
  • α,α,α′-Trimethyltrimethylene glycol
  • 1,1,3-Trimethyltrimethylenediol
  • MPD
  • (±)-2-Methyl-2,4-pentanediol
  • NSC 8098
  • Hexasol
  • Isohexanediol

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 107-41-5. Each row opens the sheet with its composition and PDF.

Open in the SDS library

Work with 2-Methyl-2,4-pentanediol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R)-(-)-2-Methyl-2,4-pentanediol99210-90-9Defined stereoisomer

Similar compounds

2,5-Dimethyl-2,5-hexanediol110-03-241 % similar (2R,4R)-(-)-Pentanediol42075-32-141 % similar 2,4-Pentanediol625-69-441 % similar (2S,4S)-(+)-Pentanediol72345-23-441 % similar 2,5-Dimethyl-2-hexanol3730-60-741 % similar 2,6-Dimethyl-2-heptanol13254-34-739 % similar (-)-2-Butanol14898-79-438 % similar (+-)-2-Butanol15892-23-638 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,1-Diethoxyethane105-57-7 2-Butoxyethanol111-76-2 1-Propoxy-2-propanol1569-01-3 (2R,5R)-2,5-Hexanediol17299-07-9 2,5-Hexanediol2935-44-6 (2S,5S)-(+)-Hexanediol34338-96-0 3-Methyl-1,5-pentanediol4457-71-0 Methoxymethylbutanol56539-66-3

Elsewhere

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