chempirical

2-Butyl-2-ethyl-1,3-propanediol

C9H20O2CAS 115-84-4160.26 g/mol

Open in Covalent MOL file
HOOH
Alcohol

Properties

Molecular formula
C9H20O2
Molar mass
160.26 g/mol
Exact mass
160.1463 Da
Melting point
43.8 °C
Boiling point
262 °C
logP
1.56Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
6

Identifiers

CAS number
115-84-4
SMILES
CCCCC(CC)(CO)CO
InChIKey
DSKYSDCYIODJPC-UHFFFAOYSA-N
InChI
InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3

Weigh it out

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

Names and synonyms

11 names
  • 1,3-Propanediol, 2-butyl-2-ethyl-
  • BEP
  • 3,3-Bis(hydroxymethyl)heptane
  • DMH
  • 2-Ethyl-2-butyl-1,3-propanediol
  • Nexcoat 700
  • 2-Butyl-2-ethylpropanediol
  • BEPD
  • NSC 406603
  • 2-Butyl-2-ethyl-1,3-propandiol
  • 2-Butyl 1-2-ethyl-1,3-propanediol

Work with 2-Butyl-2-ethyl-1,3-propanediol

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

2,2-Diethyl-1,3-propanediol115-76-459 % similar Trimethylolpropane77-99-659 % similar Oxt 1013047-32-348 % similar 3,3-Dimethylheptane4032-86-444 % similar 3-Ethyl-1-heptyn-3-ol5396-61-242 % similar Trimethylolpropane-epichlorohydrin copolymer30499-70-841 % similar 2-Methyl-2-hexanol625-23-041 % similar 2-Methyl-2-propyl-1,3-propanediol78-26-241 % similar

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

Same formula

1,9-Nonanediol3937-56-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook