6-Heptenoic acid
Properties
- Molecular formula
- C7H12O2
- Molar mass
- 128.17 g/mol
- Exact mass
- 128.0837 Da
- Density
- 0.9515 g/mL (at 14.9 °C)
- Melting point
- −6.5 °C
- Boiling point
- 226 °C
- logP
- 1.82Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 5
Hazards
Danger
- H314 Causes severe skin burns and eye damage100% of notifiers
Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501
Identifiers
CAS number
1119-60-4SMILES
C=CCCCCC(=O)OInChIKey
RWNJOXUVHRXHSD-UHFFFAOYSA-NInChI
InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
1 names
- 6-Heptanoic acid
Work with 6-Heptenoic acid
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
Undecylenic acid112-38-996 % similar
9-Decenoic acid14436-32-996 % similar
5-Hexenoic acid1577-22-688 % similar
4-Pentenoic acid591-80-072 % similar
Adipic acid124-04-961 % similar
Pimelic acid111-16-058 % similar
Sebacic acid111-20-658 % similar
Azelaic acid123-99-958 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.