CAS 499-70-7 Carvomenthone (HCID 10997258)

基本情報

CAS: 499-70-7
標準SMILES: CC(C)[C@@H]1CC[C@@H](C)C(=O)C1
InChIKey: GCRTVIUGJCJVDD-RKDXNWHRSA-N
分子式: C10H18O
平均分子量: 154.25 g/mol
単同位体質量: 154.13576519

名称と識別子

優先名称: Carvomenthone
IUPAC: trans-(2R,5R)-2-methyl-5-propan-2-ylcyclohexan-1-one
現地名: rel-2α*-メチル-5β*-イソプロピルシクロヘキサノン
英語名: 5-Isopropyl-2-methyl-cyclohexanone
分子式: C10H18O
分子量: 154.25

名称と別名

TetrahydrocarvoneCarvomenthoneD5PYY1B83Q499-70-7Cyclohexanone, 2-methyl-5-(1-methylethyl)-, trans-FEMA No. 3176RefChem:1081271207-887-5(R,R)-Tetrahydrocarvone(+)-carvomenthone(+-)-Carvomenthone(+-)-Tetrahydrocarvone

名称をさらに表示

rel-2α*-メチル-5β*-イソプロピルシクロヘキサノン2-methyl-5-propan-2-ylcyclohexan-1-oneCARVOMENTHONPARA-MENTHAN-2-ONEtrans-para-menthan-2-one(±)-trans-p-menthan-2-one5-Isopropyl-2-methyl-cyclohexanone5-Isopropyl-2-methylcyclohexan-1-one2-methyl-5-propan-2-yl-cyclohexan-1-onetrans-5-Isopropyl-2-methylcyclohexan-1-ontrans-5-isopropyl-2-methylcyclohexan-1-one

N2VIB4RXFKUNII-N2VIB4RXFKCarvomenthone, (+-)-(+-)-(R,R)-Tetrahydrocarvonetrans-p-Menthan-2-oneCyclohexanone, 2-methyl-5-(1-methylethyl)-, (2R,5R)-5206-83-7p-Menthan-2-one, trans-

データベース識別子

CAS: 499-70-7、5206-83-7
PubChem CID: 10997258
DTXSID: DTXSID70200035
UNII: D5PYY1B83Q、N2VIB4RXFK
EC Number: 207-887-5
Nikkaji: J247.016K

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

Fragrances · 2 件

Fragrance substance (Carvomenthone) -> IFRA amendment 51

Fragrance Ingredient (p-Menthan-2-one) -> IFRA transparency List

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

Density0.898-0.908 (20 °C)

Flavoring AgentsEU Flavoring substances

Solubility(in ethanol)

Boiling Point218-221 °C

物理化学的性質

融点: 175 °C · 175 °C
沸点: 218 · 218-219 °C
比重(密度): 0.904 g/cm3 · 0.904 g/cm3
FEMA: 3176 · 3176 | P-MENTHAN-2-ONE
臭い (Odor)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 41.5% (49 of 118) of reports.

Warning

H302 (58.5%): 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 118 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

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

Other Safety InformationIMAP assessments - Cyclohexanone, 2-methyl-5-(1-methylethyl)-, trans-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (58.5%)

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 H302

化学と産業

用途と製造

IFRA Fragrance Standards · 6 件

Carvomenthone

Carvomenthone; trans-p-Menthan-2-one; p-Menthan-2-one; trans-5-Isopropyl-2-methylcyclohexan-1-one; 5-Isopropyl-2-methylcyclohexanone; Cyclohexanone, 2-methyl-5-(1-methylethyl)-, trans-; Tetrahydrocarvone; Cyclohexanone, 2-âmethyl-â5-â(1-âmethylethyl)â-

IFRA_STD_262.pdf

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Restriction: This material should be used only in the limited quantity as stated in the Standard

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Restriction Limits in the Finished Product (%) · 6 件

0.0019 [Products applied to the lips]

0.0019 [Products applied to the axillae]

0.0019 [Products applied to the face/body using fingertips]

1.9 [Products related to fine fragrances]

0.079 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

0.0019 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

応用分野

説明May be prepared by oxidation of carvomenthol; from α-methyl- (β'-isopropyl pimelic acid, dimethyl ester.

天然物の起源Reported found in the oil of Blumea malcomii and Blumea eriantha; as a flavor component of cognac and in grapefruit peel oil, starfruit, corn mint oil and spearmint oil.

調製方法

製造方法By oxidation of carvomenthol; from α-methyl-β′-isopropyl pimelic acid, dimethyl ester. (+)-Carvomenthone is formed from (+)-dihydrocarvone in a divergent pathway.

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rel-2α-メチル-5β-イソプロピルシクロヘキサノン