6-Methylhepta-3,5-dien-2-one
Properties
- Molecular formula
- C8H12O
- Molar mass
- 124.18 g/mol
- Exact mass
- 124.0888 Da
- Density
- 0.897 g/mL (at 19 °C)
- Boiling point
- 86–87 °C
- logP
- 2.10Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 2
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H317 May cause an allergic skin reaction97.2% of notifiers
- H319 Causes serious eye irritation100% of notifiers
Aggregated from 1,609 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P501
Identifiers
CAS number
1604-28-0SMILES
CC(=O)C=CC=C(C)CInChIKey
KSKXSFZGARKWOW-UHFFFAOYSA-NInChI
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- 3,5-Heptadien-2-one, 6-methyl-
- 6-Methyl-3,5-heptadien-2-one
- 2-Methyl-2,4-heptadien-6-one
- 6-Methylhepta-3,5-diene-2-one
Work with 6-Methylhepta-3,5-dien-2-one
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
Pseudoionone141-10-655 % similar
Mesityl oxide141-79-748 % similar
Methyl propenyl ketone3102-33-848 % similar
3-Penten-2-one625-33-248 % similar
Allo-Ocimene673-84-744 % similar
4-Methoxy-3-buten-2-one4652-27-141 % similar
5-Methyl-3-hexen-2-one5166-53-041 % similar
2,5-Dimethyl-2,4-hexadiene764-13-640 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds