6-Methylhepta-3,5-dien-2-one

HCID 27971

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Basic information

CAS: 1604-28-0
Standard SMILES: CC(=O)C=CC=C(C)C
InChIKey: KSKXSFZGARKWOW-UHFFFAOYSA-N
Molecular formula: C8H12O
Average molar mass: 124.18 g/mol
Monoisotopic mass: 124.088815

Overview

See also: 6-Methyl-3,5-heptadien-2-one (annotation moved to).

Names & identifiers

Preferred name: 6-Methylhepta-3,5-dien-2-one
IUPAC: 6-methylhepta-3,5-dien-2-one

Names & synonyms

DTXSID7051761RefChem:543988DTXCID60303166-METHYLHEPTA-3,5-DIEN-2-ONE6-Methyl-3,5-heptadienonSCHEMBL873403orb31799946-methyl-hept-3,5-diene-2-oneRAA6470429178-96-9NS00012898

Database identifiers

CAS: 1604-28-0
PubChem CID: 27971
DTXSID: DTXSID7051761
EC Number: 216-507-7

Properties

Computed structural propertiesFilling in

XLogP: 2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 148

Experimental & physicochemical properties

Density0.895-0.899

Flavoring AgentsEU Flavoring substances

Solubility · 2 items

almost insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point190 °C

Refractive Index1.528-1.537

Physical DescriptionColourless to pale yellow oily liquid; cinnamon-like odour with a coconut undertone

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1609 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.