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

HCID 27971CAS 1604-28-0

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)C=CC=C(C)C
InChIKey: KSKXSFZGARKWOW-UHFFFAOYSA-N
分子式: C8H12O
平均分子量: 124.18 g/mol
単同位体質量: 124.088815

概要

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

名称と識別子

優先名称: 6-Methylhepta-3,5-dien-2-one
IUPAC: 6-methylhepta-3,5-dien-2-one

名称と別名

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

データベース識別子

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

物性

構造計算による物性

XLogP: 2
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 9
形式電荷: 0
複雑度: 148

実験および物理化学的性質

Density0.895-0.899

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

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

安全と法規制

GHS分類

GHS Classification · 4 件

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.