基本情報
- CAS
2035-99-6- 標準SMILES
CCCCCCCC(=O)OCCC(C)C- InChIKey
XKWSWANXMRXDES-UHFFFAOYSA-N- 分子式
- C13H26O2
- 平均分子量
- 214.34 g/mol
- 単同位体質量
- 214.19328007
概要
3-methylbutyl octanoate is a fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid. It has a role as a metabolite. It is functionally related to an isoamylol and an octanoic acid.
名称と識別子
- 優先名称
- 3-Methylbutyl octanoate
- IUPAC
- 3-methylbutyl octanoate
- 現地名
- n-オクタン酸 イソアミル
- 英語名
- FEMA 2080
- 分子式
- C13H26O2
- 分子量
- 214.34
名称と別名
Isopentyl octanoateIsoamyl octanoate3-METHYLBUTYL OCTANOATEIsoamyl caprylateOctanoic acid, 3-methylbutyl esterIsoamyl octanoate (natural)octanoic acid isopentyl esterEINECS 218-004-8UNII-2EX40079OLBRN 1767760AI3-018272EX40079OL
名称をさらに表示
n-オクタン酸 イソアミルイソペンチルアルコールオクタノアートオクタン酸イソペンチルカプリル酸イソアミルオクタン酸3-メチルブチルオクタン酸イソアミルイソアミルオクタノエ-トn-オクタン酸イソアミル (n-オクタン酸2-メチルブチル含む)n-オクタン酸イソペンチル (n-オクタン酸2-メチルブチル含む)イソペンチル＝オクタノアート3-メチルブチル オクタノアートOctanoicacid,3-methylbutylesterIsopentyl octylateISOPENTYL N-OCTANOATEN-OCTANOIC ACID ISOAMYL ESTEROctanoic acid, isopentyl ester
WE(4:0(3Me)/8:0)DTXSID7062114ISOAMYL OCTANOATE [FHFI]CHEBI:87536FEMA 20804-02-00-00988 (Beilstein Handbook Reference)OCTANOIC ACID, ISOPENTYL-ESTERIsoamyl caprylic acid
物性
構造計算による物性
- XLogP
- 4.8
- 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
- 10
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 153
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Isoamyl octanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.855-0.861
Flavoring AgentsEU Flavoring substances
Solubility
Slightly soluble in propylene glycol, insoluble in glycerol and water
1ml in 7ml 80% ethanol (in ethanol)
Boiling Point
267.00 to 268.00 °C. @ 760.00 mm Hg
267-268 °C
Refractive Index1.425-1.429
Physical DescriptionColourless liquid with a fruity odour
物理化学的性質
- 融点
- -34.8 °C · -34.8°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 74.3% (159 of 214) of all reports.
Warning
H315 (25.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 214 reports by companies from 6 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: Octanoic acid, 3-methylbutyl ester
Regulation (EC) No 1831/2003 (amended)
Octanoic acid, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Octanoic acid, 3-methylbutyl ester: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (25.7%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RH0770000
- hs_code
- 29156000
- risk_code
- 36/37/38
- 化審法
- (2)-782
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Skin Irrit. 2
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
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 InformationOctanoic acid, 3-methylbutyl ester: ACTIVE
応用分野
説明Isoamyl octanoate has a fruity odor. May be prepared by esterification of octanoic acid with commercial isoamyl alcohols, which vary in isomer distribution according to source.
天然物の起源Reported found in wine, banana, strawberry, apple, grape, cheeses, beer, cognac, rum, whiskies, cider, sherry, grape wines, plum brandy, mango, pear and apple brandy, strawberry wine, sea buckthorn (Hippophae rhamnoides L.) and mastic gum leaf and fruit oil.
調製方法
Produced by direct estenfication of the isoAmyl alcohol with Octanoic acid (n-Caprylic acid) under azeotropic conditions.
製造方法By esterification of octanoic acid with commercial isoamyl alcohols, which vary in isomer distribution according to source
上流・下流製品情報
上流原料
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