4-イソプロピル-2-シクロヘキセン-1-オン

4-Isopropyl-2-cyclohexenone

HCID 92780

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2158-61-4
標準SMILES: CC(C)C1C=CC(=O)CC1
InChIKey: AANMVENRNJYEMK-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

4-(1-methylethyl)-2-Cyclohexen-1-one is a member of cyclohexenones.

名称と識別子

優先名称: 4-Isopropyl-2-cyclohexenone
IUPAC: 4-propan-2-ylcyclohex-2-en-1-one
現地名: 4-イソプロピル-2-シクロヘキセン-1-オン
英語名: 4-isopropylcyclohex-2-en-1-one
分子式: C9H14O
分子量: 138.21

名称と別名

4-Isopropyl-2-cyclohexenone500-02-7CryptonCryptone2-Cyclohexen-1-one, 4-(1-methylethyl)-4-Isopropylcyclohex-2-en-1-one4-(1-Methylethyl)-2-cyclohexen-1-one4-propan-2-ylcyclohex-2-en-1-one2-Cyclohexen-1-one, 4-isopropyl-4-iso-Propyl-2-cyclohexenone0U8E4W4GBBNSC 22060

名称をさらに表示

6-イソプロピルシクロヘキセン-3-オン4-イソプロピル-2-シクロヘキセン-1-オンクリプトン【化合物】NSC22060)-Cryptone(±)-CryptoneCryptone【compound】6-Isopropylcyclohexen-3-one4-Isopropyl-2-cyclohexen-1-one

DL-KRYPTONEEINECS 207-898-5NSC-22060FEMA NO. 3939DTXSID108620554-ISOPROPYL-2-CYCLOHEXENONE [FHFI](+-)-CryptoneRefChem:524320

データベース識別子

CAS: 2158-61-4、500-02-7
PubChem CID: 92780
DTXSID: DTXSID10862055
ChEBI: CHEBI:229380
UNII: 0U8E4W4GBB
EC Number: 207-898-5
Nikkaji: J11.669F

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: 1
重原子数: 10
形式電荷: 0
複雑度: 156

実験および物理化学的性質

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.930-0.950

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point198 °C

Refractive Index1.481-1.490

物理化学的性質

沸点: 98 · 98-100 °C(Press: 10 Torr)
比重(密度): 0.9472 · 0.9472-0.9483 g/cm3(Temp: 15 °C)
FEMA: 3939 · 3939 | 4-ISOPROPYL-2-CYCLOHEXENONE
貯蔵温度: Refrigerator
溶解性: クロロホルム（微量）、エタノール（微量）、酢酸エチル（微量）
外見: 油
色: 無色
臭い (Odor): 100 %で。スパイス · 100.00%で。スパイスクミンキャラウェイウッディハーブ
においのタイプ: 辛い
JECFA Number: 1110 · 1110
LogP: 1.82 · 1.82
EPAの化学物質情報: 2 · 2-Cyclohexen-1-one, 4-(1-methylethyl)- (500-02-7)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (> 99.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P262, P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1522 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 · 3 件

Chemical: 2-Cyclohexen-1-one, 4-(1-methylethyl)-

Regulation (EC) No 1334/2008 (amended)

2-Cyclohexen-1-one, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (> 99.9%)

安全データ

tsca: TSCA listed

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 5 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Cyclohexen-1-one, 4-(1-methylethyl)-: ACTIVE

応用分野 · 1 件

使用(±)-Cryptone is a component in Eucalyptus camaldulensis essential oils and is a volatile component found in lavender. (±)-Cryptone is also an intermediate in the synthesis of β-Phellandrene (P294560), a terpene compound that can be found and extracted from the leaves of eucalyptus radiata. β-Phellandrene is also a major constituent of essential oils that have antiproliferative effects in human renal adenocarcinoma and amelanotic melanoma cells.