基本情報
- CAS
10032-02-7- 標準SMILES
CCCCCC(=O)OC/C=C(\C)CCC=C(C)C- InChIKey
ARVSCQUZFFSNKF-NTCAYCPXSA-N- 分子式
- C16H28O2
- 平均分子量
- 252.39 g/mol
- 単同位体質量
- 252.20893014
概要
(E)-3,7-Dimethyl-2,6-octadienyl hexanoate is a carboxylic ester.
名称と識別子
- 優先名称
- Geranyl hexanoate
- IUPAC
- [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate
- 現地名
- カプロン酸[(E)-3,7-ジメチル-2,6-オクタジエン-1-イル]
- 英語名
- GERANYL CAPROATE
- 分子式
- C16H28O2
- 分子量
- 252.39
名称と別名
Geranyl caproateGeranyl hexanoate10032-02-7[(2E)-3,7-dimethylocta-2,6-dienyl] hexanoateNeryl caproateFEMA No. 2515Geranyl hexanoate (natural)Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterEINECS 233-102-07YL4OO10LSHexanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester
名称をさらに表示
ゲラニルカプロナートゲラニルカプロアートゲラニルヘキサノアート[(E)-3,7-ジメチル-2,6-オクタジエニル]=ヘキサノアートヘキサン酸ゲラニルカプロン酸[(E)-3,7-ジメチル-2,6-オクタジエン-1-イル]ヘキサン酸(E)-3,7-ジメチル-2,6-オクタジエニルゲラニルヘキサノエートカプロン酸ゲラニルFEMA 2515Geranyl capronateGeranylhexanoatgeranylhexanoateGERANYL N-CAPROATEGeranyl n-hexanoateHexanoic acid geranyl
2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, HEXANOATE, (E)-(E)-3,7-Dimethylocta-2,6-dien-1-yl n-hexanoateAI3-36014GERANIOL CAPROATEGERANIOL HEXANOATEEINECS 269-718-13,7-Dimethyl-2,6-octadienyl hexanoate, (E)-Hexanoic acid, 3,7-dimethylocta-2,6-dien-1-yl ester, (E)-
物性
構造計算による物性
- XLogP
- 5.4
- 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
- 18
- 形式電荷
- 0
- 複雑度
- 283
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Geranyl hexanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.890 (15.5 °C)
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point240 °C
Refractive Index1.45
Physical Descriptioncolourless liquid with a rose-geranium, pineapple, banana odour
物理化学的性質
- 沸点
- 335.57 °C · 335.57°C (rough estimate)
- 比重(密度)
- 0.892 g/mL · 0.892 g/mL at 25 °C
- 屈折率
- 20 · n20/D1.462
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% (90 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hexanoic acid, (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
- RG5926000
- 毒性
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester: ACTIVE
Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester: INACTIVE
応用分野
説明Geranyl hexanoate has a rose-geranium odor with a strong undertone reminiscent of pineapple and banana.
天然物の起源Reported found in the essential oil of palmarosa and in the leaves of Phebalium dentatum Also reported found in pawpaw, purple passion fruit, kumquat peel oil and babaco fruit (Carica pentagona Heilborn)
使用Occasionally used in perfume compositions for variations in the heavier, sweet-exotic floral fragrance types such as Ylang Ylang, Ginger Lily and Wistaria, and also in Magnolia, Peony, Freesia, etc. in more modest amounts.
調製方法
製造方法By an exchange reaction between methyl caproate and geraniol in the presence of a catalyst or sodium methylate.
上流・下流製品情報
上流原料
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