chempirical

2,4-Pentanediol

C5H12O2CAS 625-69-4104.15 g/mol

Open in Covalent MOL file
HOOH
Alcohol

Properties

Molecular formula
C5H12O2
Molar mass
104.15 g/mol
Exact mass
104.0837 Da
Boiling point
199 °C
logP
0.14Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Identifiers

CAS number
625-69-4
SMILES
CC(O)CC(C)O
InChIKey
GTCCGKPBSJZVRZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3

Weigh 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

Similar compounds

4-Methyl-2-pentanol108-11-269 % similar 2,5-Hexanediol2935-44-660 % similar (-)-2-Butanol14898-79-453 % similar (±)-2-Butanol15892-23-653 % similar (+)-2-Butanol4221-99-253 % similar R-(-)-1,2-Propanediol4254-14-253 % similar (+)-1,2-Propanediol4254-15-353 % similar Propylene glycol57-55-653 % similar

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

Same formula

2-Isopropoxyethanol109-59-1 1,5-Pentanediol111-29-5 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

Elsewhere

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