chempirical

Isoamyl formate

C6H12O2CAS 110-45-2116.16 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C6H12O2
Molar mass
116.16 g/mol
Exact mass
116.0837 Da
Density
0.882 g/mL (at 20 °C)
Melting point
−93.5 °C
Boiling point
123.5 °C
logP
1.21Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
110-45-2
SMILES
CC(C)CCOC=O
InChIKey
XKYICAQFSCFURC-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3

Weigh it out

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

Names and synonyms

7 names
  • 1-Butanol, 3-methyl-, 1-formate
  • Isopentyl alcohol, formate
  • 1-Butanol, 3-methyl-, formate
  • Isoamyl methanoate
  • Isopentyl formate
  • 3-Methylbutyl formate
  • NSC 6530

Work with Isoamyl formate

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

Isobutyl formate542-55-258 % similar Glycol diformate629-15-252 % similar Propyl formate110-74-748 % similar Diisoamyl ether544-01-448 % similar Citronellyl formate105-85-147 % similar Butyl formate592-84-744 % similar Isoamyl nitrite110-46-343 % similar Pentyl formate638-49-343 % similar

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

Same formula

2-(Hydroxymethyl)tetrahydropyran100-72-1 3-Methylpentanoic acid105-43-1 sec-Butyl acetate105-46-4 Ethyl butyrate105-54-4 Propyl propanoate106-36-5 3,3-Dimethylbutanoic acid1070-83-3 Isobutyl acetate110-19-0 2-Methyl-2-pentanol-4-one123-42-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook