3,5,5-トリメチル-3-シクロヘキセン-1-オン

Beta-Isophorone

HCID 10108

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 471-01-2
標準SMILES: CC1=CC(C)(C)CC(=O)C1
InChIKey: LKOKKQDYMZUSCG-UHFFFAOYSA-N
分子式: C9H14O
平均分子量: 138.21 g/mol
単同位体質量: 138.10446507

概要

3,5,5-Trimethyl-3-cyclohexen-1-one is a member of cyclohexenones.

名称と識別子

優先名称: Beta-Isophorone
IUPAC: 3,5,5-trimethylcyclohex-3-en-1-one
現地名: 3,5,5-トリメチル-3-シクロヘキセン-1-オン
英語名: 3,5,5-trimethylcyclohex-3-en-1-one
分子式: C9H14O
分子量: 138.21

名称と別名

beta-Isophorone3,5,5-Trimethylcyclohex-3-en-1-one3,5,5-TRIMETHYL-3-CYCLOHEXEN-1-ONE3-Cyclohexen-1-one, 3,5,5-trimethyl-.beta.-Isophoroneb-Isophoroneb-Phorone.beta-IsophoroneEINECS 207-434-1UNII-R817UQW62VR817UQW62VAI3-33979

名称をさらに表示

β-イソホロンβ-ホロン3,5,5-トリメチル-3-シクロヘキセン-1-オンクロクサチンE2,6,6-トリメチルシクロヘキセン-4-オン3,5,5-トリメチルシクロヘキサ-3-エン-1-オンβ-IsophoroneCrocusatin E3,5,5-Trimethylcyclohexen-3-one2,6,6-Trimethylcyclohexene-4-one3,5,5-TRIMETHYL-3-CYCLOHEXENE-1-ONE

DTXSID90197034EC 207-434-13,5,5-Trimethylcyclohex-3-enoneRefChem:119412DTXCID00119525LKOKKQDYMZUSCG-UHFFFAOYSA-Nbeta-Phorone471-01-2

データベース識別子

CAS: 471-01-2
PubChem CID: 10108
DTXSID: DTXSID90197034
ChEBI: CHEBI:193728
UNII: R817UQW62V
EC Number: 207-434-1
Nikkaji: J122.047K

物性

構造計算による物性

XLogP: 1.6
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: 0
重原子数: 10
形式電荷: 0
複雑度: 187

物理化学的性質

沸点: 184 °C · 184 °C
比重(密度): 0.905 · 0.905±0.06 g/cm3(Predicted)
蒸気圧: 96.5 · 96.5-700.3Pa at 23.09-54℃
LogP: 2.18 · 2.180 (est)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P318, P319, P321, P330, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 131 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 13-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17376

3-Cyclohexen-1-one, 3,5,5-trimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (100%)