2-メチル-5-イソプロピルシクロヘキサン-1-オン

Cyclohexanone, 2-methyl-5-(1-methylethyl)-

HCID 10362CAS 499-70-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1CCC(C(C)C)CC1=O
InChIKey: GCRTVIUGJCJVDD-UHFFFAOYSA-N
分子式: C10H18O
平均分子量: 154.25 g/mol
単同位体質量: 154.1357652

概要

Tetrahydrocarvone is a p-menthane monoterpenoid.

名称と識別子

優先名称: Cyclohexanone, 2-methyl-5-(1-methylethyl)-
IUPAC: 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

59471-80-6Cyclohexanone, 2-methyl-5-(1-methylethyl)-p-Menthan-2-one2-methyl-5-propan-2-ylcyclohexan-1-oneDTXSID90862053RefChem:129649DTXCID10220691611-835-05-Isopropyl-2-methylcyclohexanone2-Methyl-5-(1-methylethyl)cyclohexanone5-Isopropyl-2-methyl-cyclohexanone2-methyl-5-(propan-2-yl)cyclohexan-1-one

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CARVOMENTHONPARA-MENTHAN-2-ONEtrans-para-menthan-2-one(±)-trans-p-menthan-2-one5-Isopropyl-2-methylcyclohexan-1-one2-methyl-5-propan-2-yl-cyclohexan-1-onetrans-5-Isopropyl-2-methylcyclohexan-1-on

FEMA 3176MFCD06252433(E)-para-menthan-2-onetrans-5-Isopropyl-2-methylcyclohexan-1-onetrans-5-Isopropyl-2-methylcyclohexanone2-Methyl-5-(1-methylethyl)-CyclohexanoneAI3-27538SCHEMBL812088

データベース識別子

CAS: 499-70-7、59471-80-6
PubChem CID: 10362
DTXSID: DTXSID90862053
ChEBI: CHEBI:167371
EC Number: 611-835-0
Nikkaji: J6.178F

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 · 3 件

Fragrance substance (Carvomenthone) -> IFRA amendment 51

Fragrance Ingredient (Cyclohexanone, 2-_methyl-_5-_(1-_methylethyl)_-) -> IFRA transparency List

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 Point · 2 件

108.00 to 109.00 °C. @ 760.00 mm Hg

218-221 °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): 100 %で。ウッディ · 100.00%で。ウッディミントスペアミントクーリンググリーン
においのタイプ: ミント系
JECFA Number: 375 · 375
化粧品成分の機能: 香料
LogP: 2.63 · 2.63

化学的性質

化学的特性p-Menthan-2-one has a spearmint odor and pungent taste.

安全と法規制

危険有害性情報

Regulatory Information · 2 件

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

Cyclohexanone, 2-methyl-5-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

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

薬理情報

Cellular LocationsMembrane

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 · 4 件

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

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

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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