chempirical

2-N-Butylpropane-1,3-diol

C7H16O2CAS 2612-26-2132.20 g/mol

Open in Covalent MOL file
HOOH
Alcohol

Properties

Molecular formula
C7H16O2
Molar mass
132.20 g/mol
Exact mass
132.1150 Da
logP
0.78Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
2612-26-2
SMILES
CCCCC(CO)CO
InChIKey
SIMYRXPCIUXDGR-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O2/c1-2-3-4-7(5-8)6-9/h7-9H,2-6H2,1H3

Weigh it out

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

Work with 2-N-Butylpropane-1,3-diol

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

2-Ethylhexanol104-76-777 % similar 2-Hexyl-1-decanol2425-77-673 % similar Octyldodecanol5333-42-673 % similar 2-Decyltetradecanol58670-89-673 % similar 2-Propylheptanol10042-59-870 % similar 2-Ethylhexyl titanate1070-10-668 % similar Butylcyclopentane2040-95-160 % similar 1,2-Hexanediol6920-22-558 % similar

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

Same formula

3-Butoxy-1-propanol10215-33-5 2,2-Diethyl-1,3-propanediol115-76-4 2,2-Diethoxypropane126-84-1 1-Butoxy-2-propanol5131-66-8 1,7-Heptanediol629-30-1 2-Methyl-2-propyl-1,3-propanediol78-26-2

Elsewhere

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