基本情報
- CAS
2639-63-6- 標準SMILES
CCCCCCOC(=O)CCC- InChIKey
XAPCMTMQBXLDBB-UHFFFAOYSA-N- 分子式
- C10H20O2
- 平均分子量
- 172.26 g/mol
- 単同位体質量
- 172.14632988
概要
Hexyl butyrate is a fatty acid ester obtained by the formal condensation of hexanol with butyric acid. It has a role as an animal metabolite. It is functionally related to a butyric acid and a hexan-1-ol.
名称と識別子
- 優先名称
- Hexyl butyrate
- IUPAC
- hexyl butanoate
- 現地名
- 酪酸ヘキシル
- 英語名
- Hexyl butyrate
- 分子式
- C10H20O2
- 分子量
- 172.26
名称と別名
HEXYL BUTYRATE2639-63-6Hexyl butanoateButanoic acid, hexyl estern-Hexyl butanoaten-Hexyl butyrate1-Hexyl butyrateButyric acid, hexyl estern-Hexyl n-butanoateFEMA No. 2568DTXSID8047559BRN 1754469
名称をさらに表示
酪酸ヘキシルヘキシルブチレ-トFEMA 2568Hexylbutyrat1-hexylbutyrateHEXYL-N-BUTYRATEHexyl butyrate63n-hexylbutanoate
74HY6P24G7CHEBI:87559RefChem:1113277220-136-6Butyric Acid Hexyl Estern-Hexyl n-butyrateEINECS 220-136-6MFCD00048884
データベース識別子
- CAS
2639-63-6- PubChem CID
- 17525
- DTXSID
DTXSID8047559- ChEMBL
CHEMBL3182794- ChEBI
CHEBI:87559- UNII
- 74HY6P24G7
- EC Number
- 220-136-6
- Nikkaji
- J77.594K
物性
構造計算による物性
- XLogP
- 3.3
- 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
- 110
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SolventsSolvents -> Esters (<C12)
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Hexyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.858-0.869
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
204.00 to 206.00 °C. @ 760.00 mm Hg
208 °C
Melting Point-78 °C
Refractive Index1.413-1.419
Physical Description
Liquid
Colorless liquid; [Sigma-Aldrich MSDS]
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
This chemical does not meet GHS hazard criteria for 98.3% (1650 of 1679) of all reports.
Not Classified
Aggregated GHS information provided per 1679 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, hexyl ester
Butanoic acid, hexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, hexyl 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: Hexyl butyrate (EC: 220-136-6)
Hexyl butyrate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, hexyl ester: Human health tier I assessment
Hazards SummaryA mild skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; [Sigma-Aldrich MSDS] See 2-Ethylhexyl acetate.
Hazard Classes and CategoriesNot Classified
毒性情報
Adverse EffectsNeurotoxin - Acute solvent syndrome
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- ET4203000
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
UsesUsed as flavoring agent or adjuvant; [FDA]
U.S. Production2020: 270 lb
Consumer UsesFragrance
Household ProductsInformation on 2 consumer products that contain Hexyl Butyrate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, hexyl ester: ACTIVE
応用分野
説明Hexyl butyrate has a characteristic fruity (apricot) odor and a sweet taste suggestive of pineapple. May be synthesized from butyric acid and n-hexyl alcohol in the presence of HCL.
天然物の起源Reported found in the essential oils of lavender and lavandin and in the oil from fruits of Heracleum giganteum. Also reported found in apple, apricot, banana, citrus peel oils, cranberry, guava, grapes, strawberry fruit and jam, thymus, Gruyere cheese, beer, cognac, rum, cider, tea, passion fruit, plum, plumcot, starfruit, mango, mountain papaya, Chinese quince peel and hog plum (Spondias mombins L.)
調製方法
製造方法From butyric acid and n-hexyl alcohol in the presence of HCl
関連反応
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