2-イソプロピリデン-5-メチルシクロヘキサノン

p-Menth-4(8)-en-3-one

HCID 6988

基本情報

CAS: 15932-80-6
標準SMILES: CC(C)=C1CCC(C)CC1=O
InChIKey: NZGWDASTMWDZIW-UHFFFAOYSA-N
分子式: C10H16O
平均分子量: 152.23 g/mol
単同位体質量: 152.12011513

概要

P-menth-4(8)-en-3-one is a p-menthane monoterpenoid that is cyclohexan-1-one substituted by a methyl group at position 5 and a propan-2-ylidene group at position 2. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and an enone.

名称と識別子

優先名称: p-Menth-4(8)-en-3-one
IUPAC: 5-methyl-2-propan-2-ylidenecyclohexan-1-one
現地名: 2-イソプロピリデン-5-メチルシクロヘキサノン
英語名: 2-isopropylidene-5-methylcyclohexanone
分子式: C10H16O
分子量: 152.23

名称と別名

p-Menth-4(8)-en-3-one(+-)-Pulegone2-Isopropylidene-5-methylcyclohexanone4(8)-p-Menthen-3-one5-Methyl-2-(1-methylethylidene)cyclohexanoneCyclohexanone, 5-methyl-2-(1-methylethylidene)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one5-Methyl-2-isopropylidenecyclohexanone(RS)-PULEGONEDES3HN9CU5EINECS 240-070-1CHEBI:26381

名称をさらに表示

p-メンタ-4(8)-エン-3-オン2-イソプロピリデン-5-メチルシクロヘキサノン5-メチル-2-(1-メチルエチリデン)シクロヘキサノンDL-pulegonePARA-MENTH-4(8)-EN-3-ONECyclohexanone,5-methyl-2-(D-PARA-MENTH-4(8)-EN-3-ONEVerapamil Hydrochloride-d61-METHYL-4-ISOPROPYLIDENE-2-CYCLOHEXANONE5-Methyl-2-(propan-2-ylidene)-cyclohexanone

RefChem:858104PULEGONE, (+-)-240-070-115932-80-65-methyl-2-propan-2-ylidenecyclohexan-1-oned-p-Menth-4(8)-en-3-one1-Isopropylidene-4-methyl-2-cyclohexanone1-Methyl-4-isopropylidene-3-cyclohexanone

物性

構造計算による物性

XLogP: 2.8
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: 11
形式電荷: 0
複雑度: 197

実験および物理化学的性質

FragrancesFragrance Ingredient ((+/-)-Pulegone) -> IFRA transparency List

LogP3.08

Density0.927-0.939

Solubility · 2 件

insoluble in water; soluble in oils; miscible to soluble in alcohol

miscible (in ethanol)

Boiling Point224 °C

Refractive Index1.483-1.491

物理化学的性質

沸点: 234.73 °C · 234.73°C (rough estimate)
比重(密度): 0.9367 · 0.9367
屈折率: 1.4869 · 1.4869 (estimate)
LogP: 1.439 · 1.439 (est)
EPAの化学物質情報: 5 · Cyclohexanone, 5-methyl-2-(1-methylethylidene)- (15932-80-6)

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1619 reports by companies from 2 notifications to the ECHA C&L Inventory.

Warning

H302 (96.1%): Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Regulatory InformationChemical: Cyclohexanone, 5-methyl-2-(1-methylethylidene)-

Other Safety InformationIMAP assessments - Pulegone and related substances: Human health tier II assessment

Hazard Classes and Categories · 3 件

Acute Tox. 4 (100%)

Acute Tox. 4 (96.1%)

Acute toxicity (ingestion) - category 3

安全データ

tsca: TSCA listed
毒性: mouse,LD50,intraperitoneal,150mg/kg (150mg/kg),National Technical Information Service. Vol. AD691-490,
hs_code: 2914290090

化学と産業

用途と製造

Use Classification · 5 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationCyclohexanone, 5-methyl-2-(1-methylethylidene)-: ACTIVE

応用分野

使用(RS)-Pulegone is an intermediate in the synthesis of Δ6a,10a-Tetrahydrocannabinol (T298635), a synthetic cannabinoid with psychoactive properties.

サプライヤー7 社

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]

Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]

泰州申合泰尔生物医药有限公司0523-86819336; 13357797105 · [email protected]

上海问彩新材料科技有限公司15721586846 · [email protected]

化合物ノート

読み込み中…

部分構造検索類似構造を探す

基本情報

CAS: 15932-80-6
標準SMILES: CC(C)=C1CCC(C)CC1=O
InChIKey: NZGWDASTMWDZIW-UHFFFAOYSA-N
分子式: C10H16O
平均分子量: 152.23 g/mol
単同位体質量: 152.12011513

概要