(2E,4Z)-2,4-デカジエン酸エチル
Ethyl 2,4-decadienoate, (2E,4Z)-
基本情報
- CAS
3025-30-7- 標準SMILES
CCCCC/C=C\C=C\C(=O)OCC- InChIKey
OPCRGEVPIBLWAY-QNRZBPGKSA-N- 分子式
- C12H20O2
- 平均分子量
- 196.29 g/mol
- 単同位体質量
- 196.14632988
概要
Ethyl (2E,4Z)-deca-2,4-dienoate is a fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (2E,4E)-deca-2,4-dienoic acid with the hydroxy group of ethanol. It has a role as a flavouring agent, a fragrance, a plant metabolite and a kairomone. It is functionally related to a (2E,4E)-deca-2,4-dienoic acid.
名称と識別子
- 優先名称
- Ethyl 2,4-decadienoate, (2E,4Z)-
- IUPAC
- ethyl (2E,4Z)-deca-2,4-dienoate
- 現地名
- (2E,4Z)-2,4-デカジエン酸エチル
- 英語名
- Ethyl 2-trans-4-cis-decadienoate
- 分子式
- C12H20O2
- 分子量
- 196.29
名称と別名
3025-30-7ethyl (2E,4Z)-deca-2,4-dienoateEthyl (2E,4Z)-decadienoateEthyl (E,Z)-2,4-decadienoateEthyl trans-2,cis-4-decadienoate2,4-Decadienoic acid, ethyl ester, (2E,4Z)-Ethyl (2E,4Z)-2,4-decadienoateEthyl-2-trans-4-cis-decadienoateethyl decadienoateFEMA No. 3148ethyl-2e,4z-decadienoateE,Z-Ethyl 2,4-decadienoate
名称をさらに表示
ペアーエステル(2E,4Z)-2,4-デカジエン酸エチルTRANS-2-CIS-4-デカンジエン酸エチルエチル＝（2E，4Z）-デカ-2，4-ジエノアートデカジエン酸エチル2-TRANS-4-CIS-デカジエン酸エチルFEMA 3148PEAR ESTERETHYL 2,4-DECADIENOATE(2E,4Z)-PEAR ESTERFEMA 3148 USP/EP/BPETHYL-2,4-DECADIENOAT
79P6KS9Y5ZDTXSID0041357Ethyl 2,4-decadienoate, (E,Z)-EINECS 221-178-8Ethyl 2,4-decadienoate, (2E,4Z)-BRN 17241762,4-Decadienoic acid, ethyl ester, (E,Z)-4-02-00-01731 (Beilstein Handbook Reference)
物性
構造計算による物性
- XLogP
- 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
- 8
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 192
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (Ethyl trans-2,cis-4-decadienoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.917-0.920
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in fat; Insoluble in water
soluble (in ethanol)
Boiling Point
70.00 to 72.00 °C. @ 0.05 mm Hg
120 °C (7 mm Hg)
Refractive Index1.480-1.486
Physical DescriptionSlightly yellow oil; light fruity note
物理化学的性質
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 < 0.1% (1 of 1718) of reports.
Warning
H315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1718 reports by companies from 11 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: 2,4-Decadienoic acid, ethyl ester, (E,Z)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Ethyl (2E,4Z)-2,4-decadienoate (EC: 221-178-8)
2,4-Decadienoic acid, ethyl ester, (2E,4Z)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (> 99.9%)
毒性情報
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
安全データ
- F
- 10-23
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- HD3510900
- ridadr
- UN 3082 9/PG 3
- 毒性
- LD50 oral in rat: > 5gm/kg
- hs_code
- 29161995
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2,4-Decadienoic acid, ethyl ester, (2E,4Z)-: ACTIVE
応用分野
天然物の起源Reported found in Bartlett pears, apple, grape, durian (Durio zibethinus), pear brandy, quince and spineless monkey orange (Strychnos madagasc).
使用The potential applications of Ethyl 2-trans-4-cis-decadienoate include the profile enhancement of guava, melon, pear, apple, banana, kiwi, grape, golden delicious apple, fruit cocktail juices, fruit nectar, mamey and other tropical backgrounds.Ethyl 2-trans-4-cis-decadienoate (DDSE) is a flavoring that is largely responsible for the aroma of Williams pears is responsible.
一般的な説明Natural occurrence: Apple, pear, grape, pear brandy and quince.
上流・下流製品情報
上流原料
下流製品
補足説明
定義本品は、次の化学式で表される有機化合物である。
関連反応
3 件
化合物ノート
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