δ-Damascone

C₁₃H₂₀OCAS 57378-68-4192.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₂₀O
Molar mass: 192.30 g/mol
Exact mass: 192.1514 Da
Boiling point: 253 °C
logP: 3.37Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed65.7% of notifiers
H315 Causes skin irritation65.7% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H400 Very toxic to aquatic life45.5% of notifiers
H410 Very toxic to aquatic life with long lasting effects99.4% of notifiers

Aggregated from 178 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, P391, P501

Identifiers

CAS number

57378-68-4

SMILES

CC=CC(=O)C1C(C)C=CCC1(C)C

InChIKey

XEJGJTYRUWUFFD-UHFFFAOYSA-N

InChI

InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8,10,12H,9H2,1-4H3

Weigh it out

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

Names and synonyms

3 names

2-Buten-1-one, 1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-
1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-2-buten-1-one
1-(2,6,6-Trimethyl-3-cyclohexenyl)-2-buten-1-one

Work with δ-Damascone

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

5-Methyl-2-hepten-4-one81925-81-738 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ionone127-41-3 Pseudoionone141-10-6 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one14901-07-6 4-N-Heptylphenol1987-50-4 (2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one23726-92-3 Myrac aldehyde37677-14-8 α-Damascone43052-87-5 2-Heptylphenol5284-22-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook