chempirical

1,5-Pentanediol

C5H12O2CAS 111-29-5104.15 g/mol

Open in Covalent MOL file
HOOH
Alcohol

Properties

Molecular formula
C5H12O2
Molar mass
104.15 g/mol
Exact mass
104.0837 Da
Density
0.9939 g/mL (at 20 °C)
Melting point
−18 °C
Boiling point
239 °C
Flash point
136 °C (closed cup)
Water solubility
miscible
logP
0.14Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 324 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
111-29-5
SMILES
OCCCCCO
InChIKey
ALQSHHUCVQOPAS-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2

Weigh it out

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

Names and synonyms

9 names
  • 1,5-Dihydroxypentane
  • Pentamethylene glycol
  • 1,5-Pentamethylene glycol
  • Pentylene glycol
  • α,ω-Pentanediol
  • ω-Pentanediol
  • NSC 5927
  • Microcare emollient PTG
  • TK 5

Work with 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,10-Decanediol112-47-0100 % similar 1,14-Tetradecanediol19812-64-7100 % similar 1,9-Nonanediol3937-56-2100 % similar 1,12-Dodecanediol5675-51-4100 % similar 1,6-Hexanediol629-11-8100 % similar 1,7-Heptanediol629-30-1100 % similar 1,8-Octanediol629-41-4100 % similar 1,11-Undecanediol765-04-8100 % similar

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

Same formula

2-Isopropoxyethanol109-59-1 4-Methoxy-1-butanol111-32-0 3-Ethoxy-1-propanol111-35-3 Neopentyl glycol126-30-7 1-Ethoxy-2-propanol1569-02-4 (2R)-2-Methyl-1,4-butanediol22644-28-6 3-Methoxybutanol2517-43-3 3-Methyl-1,3-butanediol2568-33-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia