chempirical

3-Methyl-1,5-pentanediol

C6H14O2CAS 4457-71-0118.18 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
0.9738 g/mL (at 20 °C)
Melting point
106–107 °C
Boiling point
84–95 °C (at 0.7 Torr)
logP
0.39Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 131 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
4457-71-0
SMILES
CC(CCO)CCO
InChIKey
SXFJDZNJHVPHPH-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • 1,5-Pentanediol, 3-methyl-
  • 1,5-Dihydroxy-3-methylpentane
  • MPD
  • Diol MPD
  • NSC 6496

Reactions

Work with 3-Methyl-1,5-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(2R)-2-Methyl-1,4-butanediol22644-28-672 % similar (S)-2-Methyl-1,4-butanediol70423-38-072 % similar 3-Methyl-1-pentanol589-35-568 % similar 3,7-Dimethyl-1-octanol106-21-867 % similar 3,5,5-Trimethyl-1-hexanol3452-97-959 % similar Citronellol106-22-956 % similar 3,7-Dimethyl-1,7-octanediol107-74-456 % similar (+)-Citronellol1117-61-956 % similar

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

Same formula

1,1-Diethoxyethane105-57-7 2-Methyl-2,4-pentanediol107-41-5 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 Methoxymethylbutanol56539-66-3

Elsewhere

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