Phorone
Properties
- Molecular formula
- C9H14O
- Molar mass
- 138.21 g/mol
- Exact mass
- 138.1045 Da
- Density
- 0.9 g/mL
- Melting point
- 28 °C
- Boiling point
- 198 °C
- Flash point
- 85 °C (open cup)
- logP
- 2.49Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 2
Hazards
Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Identifiers
CAS number
504-20-1SMILES
CC(C)=CC(=O)C=C(C)CInChIKey
MTZWHHIREPJPTG-UHFFFAOYSA-NInChI
InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
8 names
- 2,5-Heptadien-4-one, 2,6-dimethyl-
- 2,6-Dimethyl-2,5-heptadien-4-one
- Diisopropylidene acetone
- Sym-Diisopropylidene acetone
- Diisobutenyl ketone
- Foron
- NSC 38718
- NSC 403517
Work with Phorone
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
Mesityl oxide141-79-753 % similar
3-Methyl-2-butenoyl chloride3350-78-548 % similar
2,6-Dimethyl-1,4-benzoquinone527-61-748 % similar
3-Methyl-2-butenoic acid541-47-948 % similar
Methyl 3-methyl-2-butenoate924-50-543 % similar
Ethyl 3,3-dimethylacrylate638-10-838 % similar
2,6-Diisopropyl-1,4-benzoquinone1988-11-036 % similar
2,6-Dimethoxybenzoquinone530-55-236 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.