基本情報
- CAS
123-68-2- 標準SMILES
C=CCOC(=O)CCCCC- InChIKey
RCSBILYQLVXLJG-UHFFFAOYSA-N- 分子式
- C9H16O2
- 平均分子量
- 156.22 g/mol
- 単同位体質量
- 156.11502975
概要
2-Propenyl hexanoate is a fatty acid ester.
名称と識別子
- 優先名称
- Allyl caproate
- IUPAC
- prop-2-enyl hexanoate
- 現地名
- ヘキサン酸アリル
- 英語名
- Allyl hexanoate
- 分子式
- C9H16O2
- 分子量
- 156.22
名称と別名
Allyl hexanoate123-68-2Allyl caproateHexanoic acid, allyl esterprop-2-enyl hexanoateFEMA No. 20323VH84A363DNSC-20962DTXSID1047653RefChem:110871DTXCID9027653204-642-4
名称をさらに表示
アリルカプロエ-トへキサン酸アリルカプロン酸アリルアリル=ヘキサノアートアリルヘキサノアートヘキサン酸2-プロペニルプロパ-2-エン-1-イル ヘキサノアートFEMA 2032allyleALLYLCAPRONATAllylhexanoatAllylhexylateAlly CaproateAllylcapronate
Hexanoic acid, 2-propenyl ester2-PROPENYL HEXANOATE2-Propenyl n-hexanoateHexanoic acid, 2-propen-1-yl esterAllyl n-caproateprop-2-en-1-yl hexanoateAllylester kyseliny kapronoveAllOCOPen
データベース識別子
- CAS
123-68-2- PubChem CID
- 31266
- DTXSID
DTXSID1047653- ChEMBL
CHEMBL2229585- ChEBI
CHEBI:171771- UNII
- 3VH84A363D
- EC Number
- 204-642-4
- Nikkaji
- J36.964K
物性
構造計算による物性
- XLogP
- 2.7
- 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
- 7
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 119
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
CosmeticsEmollient
FragrancesFragrance Ingredient (Allyl hexanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.884-0.890
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water and in propylene glycol, soluble in ethanol, fixed and organic oils, and soluble in organic solvents
1ml in 6ml 70% ethanol (in ethanol)
Boiling Point
185.00 °C. @ 760.00 mm Hg
185 °C
Refractive Index1.422-1.426
Physical Description
CBI; Dry Powder; Liquid; Liquid
Colourless to light yellow stable mobile liquid with fatty-fruity pineapple odour
安全と法規制
GHS分類
GHS Classification
Danger
H301 (94.9%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1663 reports by companies from 38 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H227: Combustible liquid [Warning Flammable liquids]
危険有害性情報
Regulatory Information
Chemical: Hexanoic acid, 2-propenyl ester
Regulation (EC) No 1831/2003 (amended)
Hexanoic acid, 2-propen-1-yl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic 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 hexanoate (EC: 204-642-4)
Allyl hexanoate: 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. 3 (94.9%)
Acute toxicity (ingestion) - category 3
Flammable liquids - Category 4
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MO6125000
- ridadr
- UN 2810 6.1/PG 3
- 毒性
- The acute oral LD50 in rats was 218 mg/kg and in guinea-pigs 280 mg/kg . The acute dermal LD50 for sample no. 71-20 was reported as 0-3ml/kg in the rabbit
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
Household ProductsInformation on 89 consumer products that contain Allyl Caproate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Emollient
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Hexanoic acid, 2-propen-1-yl ester: ACTIVE
応用分野
用途香料,風味料 (NITE CHRIP)
天然物の起源Allyl hexanoate has also been reported to occur naturally in baked potato, mushroom and pineapples.
使用Allyl Hexanoate is a liquid flavoring agent with a strong pineapple odor and pale yellow color. it is practically insoluble in propylene glycol and miscible with alcohol, most fixed oils, and mineral oil. it is obtained by chemical synthesis. it can be used alone or in com- bination with other flavoring substances or adjuvants. it is also termed allyl caproate.
一般的な説明Allyl hexanoate is a volatile flavoring compound with a pineapple flavor. It is naturally found in pineapple, baked potatoes and mushrooms. Allyl hexanoate is used as a flavoring agent in chewing gum, candies and baked goods.
関連反応
2 件
化合物ノート
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