CAS 1196-31-2 (+)-Isomenthone (HCID 70962)

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基本情報

CAS: 1196-31-2
標準SMILES: CC(C)[C@H]1CC[C@@H](C)CC1=O
InChIKey: NFLGAXVYCFJBMK-RKDXNWHRSA-N
分子式: C10H18O
平均分子量: 154.25 g/mol
単同位体質量: 154.13576519

概要

(+)-isomenthone is an isomenthone. It is an enantiomer of a (-)-isomenthone.

名称と識別子

優先名称: (+)-Isomenthone
IUPAC: cis-(2R,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
現地名: 2β-イソプロピル-5β-メチルシクロヘキサン-1-オン
英語名: (+)-isomenthone
分子式: C10H18O
分子量: 154.25

名称と別名

(+)-Isomenthone1196-31-2D-isomenthone(1R,4R)-Isomenthone(2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-oneIsomenthone, (+)-(2R,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one3S2W18YHP6ISOMENTHONE, D-EINECS 214-813-5(1R,4R)-p-menthan-3-oneCHEBI:36492

名称をさらに表示

(2R)-5β-メチル-2β-(1-メチルエチル)シクロヘキサノン2β-イソプロピル-5β-メチルシクロヘキサノン5β-メチル-2β-(1-メチルエチル)シクロヘキサノン(+)-イソメントン[1R,4R,(+)]-p-メンタン-3-オンd-イソメントン(2R)-2β-イソプロピル-5β-メチルシクロヘキサノン2β-イソプロピル-5β-メチルシクロヘキサン-1-オン(1R,4R)-p-メンタン-3-オン(2R)-2β-イソプロピル-5β-メチルシクロヘキサン-1-オン(2R,5R)-2-イソプロピル-5-メチルシクロヘキサノン(2R)-2βα-イソプロピル-5β-メチルシクロヘキサノン(2R,5R)-5-メチル-2-(1-メチルエチル)シクロヘキサノン(2R,5R)-5-メチル-2-(プロパン-2-イル)シクロヘキサン-1-オン(1R,4R)-p-Menthane-3-one[1R,4R,(+)]-p-Menthan-3-oneIsomenthone Impurity 1 ((+)-Isomenthone)(2R)-2βα-Isopropyl-5β-methylcyclohexanone

物性

構造計算による物性

XLogP: 2.7
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: 11
形式電荷: 0
複雑度: 149

実験および物理化学的性質

LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]

SpringerMaterials PropertiesOptical coefficient

FragrancesFragrance Ingredient (d,l-Isomenthone) -> IFRA transparency List

Density0.895-0.925

Flavoring AgentsEU Flavoring substances

Solubility(in ethanol)

物理化学的性質

融点: 27.18 °C · 27.18°C (estimate)
沸点: 217.64 °C · 217.64°C (estimate)
比重(密度): 0.8947 · 0.8947

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 5.3% (87 of 1631) of reports.

Warning

H315 (88.8%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 1631 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 91.5% (195 of 213) of all reports.

危険有害性情報

Regulatory Information · 4 件

Chemical: Cyclohexanone, 5-methyl-2-(1-methylethyl)-, cis-

Regulation (EC) No 1831/2003 (amended)

Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R,5R)-rel- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R,5R)-rel- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R,5R)-rel-: 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.

Other Safety InformationIMAP assessments - Menthone and isomenthone: Human health tier II assessment

Hazard Classes and Categories · 4 件

Not Classified

Skin Irrit. 2 (88.8%)

Skin Irrit. 2 (100%)

Skin irritation - category 2

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H412

化学と産業

用途と製造

U.S. Production2023: 104 lb

Consumer UsesNot Known or Reasonably Ascertainable

Industry UsesNot Known or Reasonably Ascertainable

Household ProductsInformation on 11 consumer products that contain Isomenthone in the following categories is provided:

Use Classification · 2 件

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 件

Not Known or Reasonably Ascertainable

Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R,5R)-rel-: ACTIVE

応用分野

使用(+)-Isomenthone is an isomer of L-Menthone. L-Menthone, is s a constituent of the essential oils of pennyroyal, peppermint, Pelargonium geraniums, and others. It is also a naturally occurring pesticide.

上流・下流製品情報

下流製品

dl-メントール

サプライヤー32 社

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

成都健腾生物技术有限公司028-85159085 · [email protected]

化合物ノート

読み込み中…

2β-イソプロピル-5β-メチルシクロヘキサン-1-オン