基本情報
- CAS
109-20-6- 標準SMILES
CC(C)=CCC/C(C)=C/COC(=O)CC(C)C- InChIKey
SOUKTGNMIRUIQN-NTEUORMPSA-N- 分子式
- C15H26O2
- 平均分子量
- 238.37 g/mol
- 単同位体質量
- 238.19328007
概要
Geranyl 3-methylbutanoate is a carboxylic ester.
名称と識別子
- 優先名称
- Geranyl isovalerate
- IUPAC
- [(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate
- 現地名
- 3-メチルブタン酸(2E)-3,7-ジメチル-2,6-オクタジエニル
- 英語名
- GERANYL ISOVALERATE
- 分子式
- C15H26O2
- 分子量
- 238.37
名称と別名
Geranyl isovalerate109-20-6Geranyl isopentanoateFEMA No. 2518Isovaleric acid geranyl esterGeranyl isovalerate (natural)OPO8694RK3Butanoic acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-[(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoateEINECS 203-655-2trans-3,7-Dimethyl-2,6-octadienyl isopentanoateAI3-36015
名称をさらに表示
イソ吉草酸(E)-3,7-ジメチル-2,6-オクタジエニルゲラニルイソバレラート3-メチルブタン酸(2E)-3,7-ジメチル-2,6-オクタジエニルイソ吉草酸[(E)-3,7-ジメチル-2,6-オクタジエン-1-イル]イソ吉草酸ゲラニルゲラニルイソバレレ-ト37 水素(送入法)検知管イソ吉草酸ゲラニル (異性体混合物)FEMA 25183,7GeranylisovaleratGerny isovalerateGeranyl isovarerateGERANYLISOVALERIANATGeranyl IsovaleranteIsovaleric acid geranyl
Isovaleric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-GERANYL ISOVALERATE [FCC]2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, ISOVALERATE, (E)-DTXSID10883184GERANYL ISOVALERATE [FHFI]3,7-Dimethyl-2,6-octadienyl isovalerate, (E)-Butyric acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-3,7-Dimethyl-2,6-octadien-1-yl isovalerate, trans-
物性
構造計算による物性
- XLogP
- 4.7
- 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
- 17
- 形式電荷
- 0
- 複雑度
- 281
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesSurface tension
FragrancesFragrance Ingredient (Geranyl isovalerate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.878-0.899
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, most fixed oils; insoluble in water
(in ethanol)
Boiling Point279 °C
Refractive Index1.454-1.470
Physical Descriptioncolourless to pale yellow liquid/rose odour
物理化学的性質
- 沸点
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 100% (308 of 308) of all reports.
Not Classified
Aggregated GHS information provided per 308 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Simple esters of geraniol and nerol: Human health tier II assessment
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RG5927700
- 毒性
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Levenstein, 1975).
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester: ACTIVE
応用分野
説明Geranyl isovalerate has a rose odor with an apple-pineapple undertone and a sweet apple taste.
天然物の起源Reported found in Eucalyptus citriodora Hook, kumquat peel oil, lovage root and lovage leaf
使用Geranyl Isovalerate is a synthetic flavoring agent that is a moderately stable, light yellow liquid of fruity odor. it should be stored in glass or tin containers. it is used in fruit flavors such as apple or pear with applications in beverages, ice cream, candy, and baked goods at 4–11 ppm.
調製方法
製造方法By direct esterification of geraniol with isovaleric acid under azeotropic conditions (Arctander, 1969).
上流・下流製品情報
上流原料
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