基本情報
- CAS
16491-24-0- 標準SMILES
CC=CC=CCOC(=O)C(C)C- InChIKey
CVYBRMSQMLJGOI-UHFFFAOYSA-N- 分子式
- C10H16O2
- 平均分子量
- 168.23 g/mol
- 単同位体質量
- 168.11502975
名称と識別子
- 優先名称
- Propanoic acid, 2-methyl-, 2,4-hexadien-1-yl ester
- IUPAC
- hexa-2,4-dienyl 2-methylpropanoate
- 現地名
- 2-メチルプロパン酸2,4-ヘキサジエニル
- 英語名
- Hexa-2,4-dienylisobutyrat
- 分子式
- C10H16O2
- 分子量
- 168.23
名称と別名
Hexa-2,4-dienyl isobutyrateSorbyl isobutyrate3,5-Hexadienyl isobutyrate16491-24-02,4-Hexadienyl 2-methylpropanoate2-Methylpropanoic acid 2,4-hexadienyl esterEINECS 240-551-6Isobutyric acid, 2,4-hexadienyl esterNSC 195147DTXSID4047414AI3-32966Propanoic acid, 2-methyl-, 2,4-hexadien-1-yl ester
名称をさらに表示
2-メチルプロパン酸2,4-ヘキサジエニルHexadienylisobutyratHEXADIENYL ISOBUTYRATEHexa-2,4-dienylisobutyrat2,4-HEXADIENYL ISOBUTYRATE2,4-hexadienyl2-methylpropanoateISOBUTYRIC ACID:2,4-HEXADIENYL ESTER2-methylpropanoicacid2,4-hexadienylesterPropanoicacid,2-methyl-,2,4-hexadienylester
DTXCID2027414Isobutyric acid, 2,4-hexadienyl ester (8CI)RefChem:176338Propanoic acid, 2-methyl-, 2,4-hexadienyl esterhexa-2,4-dienyl 2-methylpropanoate2,4-HEXADIENYLISOBUTYRATEhexa-2,4-dien-1-yl 2-methylpropanoateSCHEMBL872997
データベース識別子
- CAS
16491-24-0- PubChem CID
- 86015
- DTXSID
DTXSID4047414- ChEMBL
CHEMBL3187600- EC Number
- 240-551-6
物性
構造計算による物性
- XLogP
- 2.7
- 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
- 5
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 178
実験および物理化学的性質
FragrancesFragrance Ingredient (2,4-Hexadienyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.902-0.906
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point80 °C (15 mm Hg)
Refractive Index1.464-1.470
Physical DescriptionLight yellow liquid; Sweet, pineapple aroma with cinnamon undertones
物理化学的性質
- 沸点
- 237.18 °C · 237.18°C (rough estimate)
- 比重(密度)
- 0.9607 · 0.9607 (rough estimate)
- 屈折率
- 1.448 · 1.4480 (estimate)
- FEMA
- 4134 · 4134 | 2,4-HEXADIENYL ISOBUTYRATE
- 溶解性
- Almost insoluble in water, soluble in alcohol and oils.
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 70.1% (89 of 127) of all reports.
Warning
H400 (29.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 127 reports by companies from 2 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: Propanoic acid, 2-methyl-, 2,4-hexadienyl ester
Propanoic acid, 2-methyl-, 2,4-hexadienyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 2,4-hexadienyl ester: Environment tier I assessment
Hazard Classes and CategoriesAquatic Acute 1 (29.9%)
安全データ
- tsca
- TSCA listed
- 毒性
- rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 26, Pg. 339, 1988.
- risk_code
- 50
- hazard_code
- N
- safety_code
- 61
化学と産業
用途と製造
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 2,4-hexadien-1-yl ester: ACTIVE
応用分野
使用Hexa-2,4-dienylisobutyrat could undoubtedly be used as part of the topnote complex in many fragrance types, not only the floral and fruity ones. In Fougere types, rich in herbaceous notes, it can give quite interesting effects with or without the support of Oakrnoss. The Acetal is used in minute amounts in imitation fruit flavors, e. g. Melon, and in Mushroom flavors, etc. The concentration is about 0.1 to 1.0 ppm in the finished product.
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