基本情報
- CAS
109-19-3- 標準SMILES
CCCCOC(=O)CC(C)C- InChIKey
AYWJSCLAAPJZEF-UHFFFAOYSA-N- 分子式
- C9H18O2
- 平均分子量
- 158.24 g/mol
- 単同位体質量
- 158.13067981
概要
Butyl 3-methylbutanoate is a fatty acid ester.
名称と識別子
- 優先名称
- Butyl isovalerate
- IUPAC
- butyl 3-methylbutanoate
- 現地名
- 3-メチル酪酸ブチル
- 英語名
- Butyl isovalerate
- 分子式
- C9H18O2
- 分子量
- 158.24
名称と別名
BUTYL ISOVALERATEButyl 3-methylbutanoateButyl isopentanoaten-Butyl isovalerate1-Butyl isovalerateButyl isovalerianateButyl 3-methylbutyraten-Butyl isopentanoateIsovaleric acid, butyl esterButanoic acid, 3-methyl-, butyl estern-Butyl 3-methylbutanoateFEMA No. 2218
名称をさらに表示
3-メチル酪酸ブチルイソペンタン酸ブチルイソ吉草酸ブチル3-メチルブタン酸ブチルブチルイソバレレ-トFEMA 2218ButylisovaleratBUTYLISOVALERIANAT1-butylisovaleraten-butylisopentanoate
Butyl isovalerate (natural)4UX6V9QM2Jn-Butyl iso-valerateNSC 6187HSDB 6383UNII-4UX6V9QM2JEINECS 203-654-7BRN 1752803
データベース識別子
- CAS
109-19-3- PubChem CID
- 7981
- DTXSID
DTXSID9047621- ChEBI
CHEBI:89723- UNII
- 4UX6V9QM2J
- EC Number
- 203-654-7
- Nikkaji
- J1.502D
物性
構造計算による物性
- XLogP
- 2.6
- 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
- 6
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 108
実験および物理化学的性質
Chemical ClassesFlammable agents - 2nd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SolventsSolvents -> Esters (<C12)
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Butyl isovalerate) -> IFRA transparency List
TasteSweet apple-like taste
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.87
0.856-0.859
Flavoring AgentsEU Flavoring substances
Color/FormLiquid
Solubility
Insol in water; sol in most organic solvents
soluble in organic solvents, alcohol; insoluble inwater
1 ml in 1 ml 95% alcohol (in ethanol)
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
Warning
H226 (97.4%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1684 reports by companies from 7 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, butyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 3-methyl-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, butyl ester: Human health tier I assessment
Fire PotentialFire hazard: Moderate, via heat, flame (sparks) & oxidizers.
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin irritant; [SAX] A mild skin irritant; [RTECS]
FDA Requirements
Synthetic flavoring substances and adjuvants: Synthetic flavoring substances and adjuvants may be safely used in food in accordance with the following conditions. a) They are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice. b) They conisist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part. /Butyl isovalerate is one of many compounds listed/.
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
UsesReportedly present in the oils of two Australian plants; Used as flavoring ingredient; [HSDB]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 3-methyl-, butyl ester: ACTIVE
応用分野
天然物の起源Reported found in the oil from leaves of Eriostemon coxii and Phebalium dentatum; also in apricot, banana, cheeses, olive and plum.
調製方法
製造方法By prolonged boiling of the acid with n-butyl alcohol in benzene in the presence of concentrated H2SO4. By direct esterification of n-Butanol with iso-Valerie acid under azeotropic conditions.
上流・下流製品情報
上流原料
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