基本情報
- CAS
10032-15-2- 標準SMILES
CCCCCCOC(=O)C(C)CC- InChIKey
YUECNVSODFDKOQ-UHFFFAOYSA-N- 分子式
- C11H22O2
- 平均分子量
- 186.29 g/mol
- 単同位体質量
- 186.16197994
概要
Hexyl 2-methylbutanoate is a butyrate ester. It is functionally related to a hexan-1-ol.
名称と識別子
- 優先名称
- Hexyl 2-methylbutyrate
- IUPAC
- hexyl 2-methylbutanoate
- 現地名
- ヘキシル2-メチルブチラート
- 英語名
- Hexyl 2-methylbutyrate
- 分子式
- C11H22O2
- 分子量
- 186.29
名称と別名
Hexyl 2-methylbutanoate10032-15-2Hexyl 2-methylbutyrateButanoic acid, 2-methyl-, hexyl esterBUTYRIC ACID, 2-METHYL-, HEXYL ESTERFEMA No. 34992-Methylbutanoic acid, n-hexyl esterDTXSID4047599Hexyl 2-methylbutanoate (natural)EINECS 233-106-2UI17LL5Q4PBRN 1856407
名称をさらに表示
2-メチルブタン酸ヘキシル2-メチル酪酸ヘキシルヘキシル2-メチルブチラートヘキシル 2－メチルブチレトヘキシル 2メチルブチレートヘキシル＝2-メチルブタノアートFEMA 3499HEXYL-2-METHYLBUTYRATE2-Methylbutanoic acid, hexyl esterJACS-10032-15-2UNII:UI17LL5Q4PHexyl 2-methyol butyHEXYL METHYLBUTYRATEHexyl-2-methylbutyratexyl 2-Methylbutanoate
AI3-33623DTXCID2027599N-HEXYL 2-METHYLBUTYRATEHEXYL 2-METHYLBUTYRATE [FCC]HEXYL 2-METHYLBUTYRATE [FHFI]RefChem:788276233-106-2hexyl 2-methyl butyrate
データベース識別子
- CAS
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
- 8
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 132
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Hexyl 2-methylbutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.854-0.859
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
soluble in alcohol, most fixed oils; insoluble in water
(in ethanol)
Boiling Point
105.00 °C. @ 30.00 mm Hg
220 °C
Refractive Index1.416-1.421
Physical Descriptioncolourless liquid/strong, fresh-green, fruity odour
物理化学的性質
- 融点
- -63.1 °C · -63.1°C (estimate)
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 59.9% (97 of 162) of all reports.
Warning
H226 (14.8%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P391, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 162 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, 2-methyl-, hexyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 2-methyl-, hexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 2-methyl-, hexyl ester: Human health tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (14.8%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- ET5675000
- ridadr
- UN 3077 9/PG 3
- hs_code
- 29154000
- risk_code
- 51/53
- hazard_code
- N
- safety_code
- 61
- Hazard Classifications
- Aquatic Chronic 2
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Household ProductsInformation on 2 consumer products that contain Hexyl Methylbutyrate 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, 2-methyl-, hexyl ester: ACTIVE
応用分野
説明Hexyl 2-methylbutyrate has a strong, green, fruity odor and a sweet, fruity taste reminiscent of unripe strawberry. May be synthesized by esterification of n-hexanol with 2 -methylbutanoic acid.
天然物の起源Reported found in apple, apricot, sweet cherry, grapes, strawberry, nectarine, banana, mentha oils, white wine, thymus, yellow passion fruit, plum, quince, cherimoya, babaco fruit (Carica pentagona Heilborn), spineless monkey orange and lamb’s lettuce
調製方法
製造方法By esterification of n-hexanol with 2-methylbutanoic acid
上流・下流製品情報
上流原料
サプライヤー100 社
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