Isoamyl formate
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
Hazards
Danger
- H225 Highly Flammable liquid and vaporFlammable liquids
- H319 Causes serious eye irritationSerious eye damage/eye irritation
- H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation
Harmonised EU classification (CLP Annex VI, index 607-018-00-3[1]), via PubChem.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
110-45-2SMILES
CC(C)CCOC=OInChIKey
XKYICAQFSCFURC-UHFFFAOYSA-NInChI
InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3Weigh 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.