基本情報
- CAS
2705-87-5- 標準SMILES
C=CCOC(=O)CCC1CCCCC1- InChIKey
TWXUTZNBHUWMKJ-UHFFFAOYSA-N- 分子式
- C12H20O2
- 平均分子量
- 196.29 g/mol
- 単同位体質量
- 196.14632988
概要
Allyl cyclohexylpropionate is a fatty acid ester.
名称と識別子
- 優先名称
- Allyl cyclohexanepropionate
- IUPAC
- prop-2-enyl 3-cyclohexylpropanoate
- 現地名
- シクロヘキサンプロピオン酸アリル
- 英語名
- Allyl cyclohexylpropionate
- 分子式
- C12H20O2
- 分子量
- 196.29
名称と別名
2705-87-5Allyl cyclohexanepropionateAllyl cyclohexylpropionateAllyl 3-cyclohexylpropionateCyclohexanepropanoic acid, 2-propenyl ester3-Allylcyclohexyl propionateProp-2-en-1-yl 3-cyclohexylpropanoateAllyl hexahydrophenylpropionateAllyl beta-cyclohexylpropionateprop-2-enyl 3-cyclohexylpropanoateFEMA No. 20262-Propenyl cyclohexanepropanoate
名称をさらに表示
シクロヘキサンプロピオン酸アリル3-シクロヘキシルプロピオン酸アリル3-シクロヘキシルプロパン酸アリルアナノリドシクロヘキサンプロパン酸2-プロペニルアリルシクロヘキサンプロピオナート3-シクロヘキシルプロピオン酸2-プロペニルシクロヘキシルプロピオン酸アリル3-シクロヘキサンプロピオン酸アリルFEMA 2026Pineapple estePineapple esterALLYLCYCLOHEXYL PROPIONATE3-allyl-cyclohexanopropionateAnanolideohexanepropionateAllylcyclohxylpropionate
CYCLOHEXANEPROPIONIC ACID, ALLYL ESTERCyclohexanol, 3-allyl-, propionate2-Propen-1-yl cyclohexanepropionateEINECS 220-292-5Cyclohexanepropanoic acid, 2-propen-1-yl esterDTXSID8044755BRN 2254663H4W9H3L241
物性
構造計算による物性
- XLogP
- 3.8
- 極性表面積
- 26.3 Ų
- 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
- 6
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 181
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Fragrances
Fragrance substance (Allyl 3-cyclohexylpropionate) -> IFRA amendment 51
Fragrance Ingredient (Allyl cyclohexanepropionate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.945-0.950
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in ether, higher oils and fatty oils. Insoluble in glycerine and water
1ml in 4ml 80% ethanol (in ethanol)
Boiling Point
91.00 °C. @ 1.00 mm Hg
91 °C (1mm Hg)
Refractive Index1.457-1.462
Physical Description
Liquid; CBI
Colourless liquid with a pineapple odour
物理化学的性質
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
Warning
H302 (99.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2014 reports by companies from 25 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
危険有害性情報
Regulatory Information
Chemical: Cyclohexanepropanoic acid, 2-propenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclohexanepropanoic acid, 2-propen-1-yl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanepropanoic acid, 2-propen-1-yl ester 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)
REACH registered substance: Allyl 3-cyclohexylpropionate (EC: 220-292-5)
Allyl 3-cyclohexylpropionate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Aliphatic allyl esters: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (99.9%)
Acute toxicity (ingestion) - category 3
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- GV6735000
- ridadr
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards
Allyl 3-cyclohexylpropionate
Allyl 3-cyclohexylpropionate; 2-Propen-1-yl cyclohexanepropionate; Allyl 3-cyclohexylpropanoate; Allyl beta-cyclohexylpropionate; Allyl β-cyclohexylpropionate; Allyl cyclohexanepropionate; Allyl cyclohexylpropionate; Allyl hexahydrophenylpropionate; Cyclohexanepropionic acid, 2-propenyl ester; Prop-2-enyl 3-cyclohexylpropanoate; Cyclohexylpropionic acid allyl ester
IFRA_STD_238.pdf
51
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_Specification: This material should be used only if it meets the criteria stated in the Standard
Household ProductsInformation on 120 consumer products that contain Allyl Cyclohexylpropionate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Plastics Material and Resin Manufacturing
Cyclohexanepropanoic acid, 2-propen-1-yl ester: ACTIVE
Restriction Limits in the Finished Product (%)
0.085 [Products applied to the lips]
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