2,4-Pentanediol
Properties
- Molecular formula
- C5H12O2
- Molar mass
- 104.15 g/mol
- Exact mass
- 104.0837 Da
- Boiling point
- 199 °C
- logP
- 0.14Crippen estimate
- Polar surface area
- 40.5 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 2
Hazards
Warning
- H315 Causes skin irritation50% of notifiers
- H319 Causes serious eye irritation50% of notifiers
- H335 May cause respiratory irritation50% of notifiers
Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
625-69-4SMILES
CC(O)CC(C)OInChIKey
GTCCGKPBSJZVRZ-UHFFFAOYSA-NInChI
InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- 2,4-Amylene glycol
- 2,4-Dihydroxypentane
- NSC 13528
- NSC 53505
- 1,3-Dimethylpropane-1,3-diol
Work with 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.
Similar compounds
4-Methyl-2-pentanol108-11-269 % similar
(2R)-4-Methylpentan-2-ol16404-54-969 % similar
(2R,5R)-2,5-Hexanediol17299-07-960 % similar
2,5-Hexanediol2935-44-660 % similar
(2S,5S)-(+)-Hexanediol34338-96-060 % similar
(-)-2-Butanol14898-79-453 % similar
(+-)-2-Butanol15892-23-653 % similar
(+)-2-Butanol4221-99-253 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.