chempirical

Hexyl isobutyrate

C10H20O2CAS 2349-07-7172.27 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C10H20O2
Molar mass
172.27 g/mol
Exact mass
172.1463 Da
Density
0.87 g/mL (at 20 °C)
Boiling point
199 °C
logP
2.77Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Identifiers

CAS number
2349-07-7
SMILES
CCCCCCOC(=O)C(C)C
InChIKey
CYHBDKTZDLSRMY-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3

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

Names and synonyms

9 names
  • Propanoic acid, 2-methyl-, hexyl ester
  • Isobutyric acid, hexyl ester
  • n-Hexyl isobutyrate
  • 1-Hexyl isobutyrate
  • Hexyl isobutanoate
  • n-Hexyl iso-butyrate
  • Hexyl 2-methylpropionate
  • Hexyl 2-methylpropanoate
  • NSC 46108

Work with Hexyl isobutyrate

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

Butyl isobutyrate97-87-085 % similar Propyl isobutyrate644-49-571 % similar Hexyl 2-methylbutanoate10032-15-267 % similar Dicaprylyl carbonate1680-31-557 % similar N-Butyl lactate138-22-756 % similar (±)-Butyl 2-methylbutanoate15706-73-756 % similar Butyl (2S)-2-hydroxypropanoate34451-19-956 % similar Dibutyl tartrate87-92-355 % similar

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

Same formula

2-Ethylhexyl acetate103-09-3 Isobutyl hexanoate105-79-3 Ethyl octanoate106-32-1 Hydroxycitronellal107-75-5 Octyl acetate112-14-1 4-Ethyloctanoic acid16493-80-4 1,1-Diethoxycyclohexane1670-47-9 Methyl nonanoate1731-84-6

Elsewhere

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