基本情報
- CAS
142-19-8- 標準SMILES
C=CCOC(=O)CCCCCC- InChIKey
SJWKGDGUQTWDRV-UHFFFAOYSA-N- 分子式
- C10H18O2
- 平均分子量
- 170.25 g/mol
- 単同位体質量
- 170.13067981
概要
2-Propenyl heptanoate is a fatty acid ester.
名称と識別子
- 優先名称
- Allyl Heptanoate
- IUPAC
- prop-2-enyl heptanoate
- 現地名
- ヘプタン酸アリル
- 英語名
- Allyl heptanoate
- 分子式
- C10H18O2
- 分子量
- 170.25
名称と別名
Allyl heptanoateAllyl heptylateAllyl enanthate2-Propenyl heptanoateAllyl heptoateProp-2-en-1-yl heptanoateHeptanoic acid, 2-propenyl esterHEPTANOIC ACID, ALLYL ESTERAllylester kyseliny enanthoveFEMA No. 2031Heptanoic acid, 2-propen-1-yl esterAllyl n-heptanoate
名称をさらに表示
ヘプタン酸アリルヘプタン酸2-プロペニルエナント酸アリルアリルヘプタノエ-トFEMA 2031Enanthic acid allyl esterALLYLHEPTATAllylheptanoatAllylcoumarate
Allyl heptanoate (natural)NSC 20969DTXSID3044754allyl oenanthateUNII-AU4CYG9V68EINECS 205-527-1AU4CYG9V68Allylester kyseliny enanthove [Czech]
データベース識別子
- CAS
142-19-8- PubChem CID
- 8878
- DTXSID
DTXSID3044754- ChEMBL
CHEMBL2268885- ChEBI
CHEBI:180216- UNII
- AU4CYG9V68
- EC Number
- 205-527-1
- Nikkaji
- J36.956J
物性
構造計算による物性
- XLogP
- 3.2
- 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
- 8
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 130
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Allyl heptanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.880-0.885
Flavoring AgentsEU Flavoring substances
Solubility
63 mg/L @ 20 °C (exp)
1ml in 1ml 95% ethanol (in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point
210.00 to 212.00 °C. @ 760.00 mm Hg
210 °C
Refractive Index1.426-1.430
Physical Description
Dry Powder; Liquid; Other Solid; Liquid; CBI
Colourless to yellow liquid with sweet fruity pineapple odour and a slight banana hint
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
Danger
H301 (14.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, P302+P352, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2608 reports by companies from 49 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H227: Combustible liquid [Warning Flammable liquids]
危険有害性情報
Regulatory Information
Chemical: Heptanoic acid, 2-propenyl ester
Regulation (EC) No 1831/2003 (amended)
Heptanoic acid, 2-propen-1-yl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Heptanoic 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 heptanoate (EC: 205-527-1)
Allyl Heptanoate: 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 (14.6%)
Acute toxicity (ingestion) - category 3
Flammable liquids - Category 4
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MJ1750000
- ridadr
- UN 2810 6.1/PG 3
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 108 consumer products that contain Allyl Heptanoate 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
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Heptanoic acid, 2-propen-1-yl ester: ACTIVE
応用分野
天然物の起源Has apparently not been reported to occur in nature.
使用Allyl heptanoate was one of the first to be Flavor and Extract Manufacturers Association-registered GRAS (generally recognized as safe). It can be used as part of ester complexes, primarily in fruit flavors like apple, pineapple, pear, plum, banana, fruit punch, and tropicals such as kiwi, papaya and mango. It can also play an important role in the fruity notes of aged cheeses, especially Parmesan, Asiago and grana padano.
一般的な説明Allyl heptanoate is a flavor and fragrance ingredient that may be present in karanda fruit. It has a fruity-pineapple, banana odour with mango and honey notes. It is widely used in tropical fruit composition; for perfumery applications the recommended usage level is up to 2%.
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