(4-イソプロペニル-1-シクロヘキセニル)メタノールアセタート

Perillyl acetate

HCID 61780CAS 15111-96-3

部分構造検索類似構造を探す

基本情報

標準SMILES: C=C(C)C1CC=C(COC(C)=O)CC1
InChIKey: WTXBCFKGCNWPLS-UHFFFAOYSA-N
分子式: C12H18O2
平均分子量: 194.27 g/mol
単同位体質量: 194.13067982

概要

Perillyl acetate has been reported in Leonurus japonicus, Citrus iyo, and other organisms with data available.

名称と識別子

優先名称: Perillyl acetate
IUPAC: (4-prop-1-en-2-ylcyclohexen-1-yl)methyl acetate
現地名: (4-イソプロペニル-1-シクロヘキセニル)メタノールアセタート
英語名: Dihydro cuminyl acetate
分子式: C12H18O2
分子量: 194.27

名称と別名

Perillyl acetatePerilla acetatep-Mentha-1,8-dien-7-yl acetate1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate(4-prop-1-en-2-ylcyclohexen-1-yl)methyl acetate1,8-P-Menthadien-7-yl acetateEINECS 239-162-44-(1-Methylvinyl)cyclohex-1-ene-1-methyl acetate4-Isopropenyl-1-cyclohexene carbinyl acetateUNII-7P95D01XYJ7P95D01XYJ4-(1-Methylethenyl)-1-cyclohexene-1-methyl acetate

名称をさらに表示

酢酸ペリリル(4-イソプロペニル-1-シクロヘキセニル)メタノールアセタート酢酸[4-(1-メチルエテニル)-1-シクロヘキセニル]メチル4-(1-メチルエテニル)-1-シクロヘキセン-1-メタノールアセタートペリリルアセテ-ト酢酸(S)-ペリリル[4-(プロパ-1-エン-2-イル)シクロヘキサ-1-エン-1-イル]メチルアセタートPerillylacetatel-perillyl acetate(S)-PERILLYL ACETATEDihydro cuminyl acetatep-Mentha-1,8-dien-7-ylacetatep-Mentha-1,8-dien-7-ol,acetatePARA-MENTHA-1,8-DIEN-7-YLACETATE(4-Isopropenyl-1-cyclohexenyl)methanol acetate

Perilla alcohol, acetate(4-Isopropenyl-1-cyclohexen-1-yl)methyl acetate[4-(PROP-1-EN-2-YL)CYCLOHEX-1-EN-1-YL]METHYL ACETATE1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, 1-acetateDTXSID4051740FEMA 3561Cyclohex-1-ene-1-methanol-4-(1-methylethenyl)-acetateP-MENTHA-1,8-DIEN-7-YL ACETATE [FHFI]

データベース識別子

CAS: 15111-96-3
PubChem CID: 61780
DTXSID: DTXSID4051740
UNII: 7P95D01XYJ
EC Number: 239-162-4
Nikkaji: J241.400G

物性

構造計算による物性

XLogP: 2.7
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 263

実験および物理化学的性質

FragrancesFragrance Ingredient (p-Mentha-1,8-dien-7-yl acetate) -> IFRA transparency List

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.972-0.980

Flavoring AgentsEU Flavoring substances

Solubility · 3 件

very slightly

Insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point · 2 件

218.00 to 223.00 °C. @ 760.00 mm Hg

218-223 °C

物理化学的性質

沸点: 123 · 123-126 °C(Press: 13 Torr)
比重(密度): 0.9785 g/cm3 · 0.9785 g/cm3
FEMA: 3561 · 3561 | P-MENTHA-1,8-DIEN-7-YL ACETATE
比重: 0.985 · 0.985
臭い (Odor): 100 %で。フルーティ · 100.00%で。フルーティドライフルーツフェノールグリーンゼラニウムウッディスパイシーハーブフローラル
においのタイプ: フルーティーな
JECFA Number: 975 · 975
化粧品成分の機能: 香料
LogP: 3.61 · 3.61
EPAの化学物質情報: 1 · 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate (15111-96-3)

化学的性質

化学的特性Dihydrocuminyl acetate (p-Mentha-1,8-dien-7-yl-acetate) is an almost colorless or pale yellowish oily liquid. Practically insoluble in water, soluble in alcohol and oils. p-Mentha-1,8-dien-7-yl-acetate has a warm herbaceous spicy odor.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (116 of 116) of all reports.

Not Classified

Aggregated GHS information provided per 116 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate: Environment tier I assessment

Hazard Classes and CategoriesNot Classified

安全データ

tsca: TSCA listed

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Use Classification · 6 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, 1-acetate: ACTIVE

応用分野

用途有機合成原料。

天然物の起源Reported present in tangerine, orange, bitter orange and lemon peel oils, bergamot oil and grapefruit juice.

サプライヤー10 社

Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

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梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

Shanghai Scibiotron Pharmaceutical Co., Ltd+86-16621589600 · [email protected]

NEW SANITARY INTERNATIONAL LIMITED+86-13611854774 15502117565