基本情報
- CAS
7774-65-4- 標準SMILES
CC1=CCC(C(C)(C)OC(=O)C(C)C)CC1- InChIKey
SMQUXKIIXFOJKI-UHFFFAOYSA-N- 分子式
- C14H24O2
- 平均分子量
- 224.34 g/mol
- 単同位体質量
- 224.17763
概要
Terpinyl isobutyrate is a p-menthane monoterpenoid.
名称と識別子
- 優先名称
- Terpinyl isobutyrate
- IUPAC
- 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate
- 現地名
- イソ酪酸1-メチル-1-(4-メチル-3-シクロヘキセニル)エチル
- 英語名
- TERPINYL ISOBUTYRATE
- 分子式
- C14H24O2
- 分子量
- 224.34
名称と別名
Terpinyl isobutyrate7774-65-42-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoateFEMA No. 3050P-Menth-1-en-8-yl isobutyrate.alpha.-Terpinyl isobutyratealpha-terpinyl isobutyratePropanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl esterUNII-Z55SZR66DGEINECS 231-878-5Z55SZR66DGBRN 3129659
名称をさらに表示
イソ酪酸1-メチル-1-(4-メチル-3-シクロヘキセニル)エチル2-（4-メチルシクロヘキサ-3-エン-1-イル）プロパン-2-イル＝2-メチルプロパノアートFEMA 3050TERPINYL ISOBUTYRATE ALPHAPARA METHYL-1-EN-8-YL ISOBUTYRATETERPINYL ISOBUTYRATE 85+% MIXTURE OF &Terpinyl isobutyrate, mixture of isomers1-Methyl-1-(4-methylcyclohex-3-enyl)ethylisobutyrat1-methyl-1-(4-methylcyclohex-3-enyl)ethyl isobutyrate
p-menth-1-en-8-yl-isobutyrate1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 2-methylpropanoate.alpha.-Terpinyl ester of isobutanoic acidDTXSID50864114TERPINYL ISOBUTYRATE [FHFI]2-06-00-00067 (Beilstein Handbook Reference)2-Methylpropanoic acid 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl esteralpha-Terpinyl ester of isobutanoic acid
物性
構造計算による物性
- XLogP
- 3.5
- 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
- 4
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 287
実験および物理化学的性質
FragrancesFragrance Ingredient (Terpinyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.931-0.942
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
insoluble in water; soluble in alcohols and oils
(in ethanol)
Boiling Point
242.00 °C. @ 760.00 mm Hg
242 °C
Refractive Index1.457-1.463
Physical Descriptionclear, colourless liquid
物理化学的性質
- 沸点
- 242 °C · 242 °C(lit.)
- 比重(密度)
- 0.943 g/mL · 0.943 g/mL at 25 °C(lit.)
- FEMA
- 3050 · 3050 | TERPINYL ISOBUTYRATE
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 7.3% (103 of 1413) of reports.
Warning
H315 (92.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1413 reports by companies from 3 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-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester
Propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (92.7%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- UA2470450
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Household ProductsInformation on 1 consumer products that contain Terpinyl Isobutyrate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester: ACTIVE
応用分野
使用Terpinyl isobutyrate finds a little use in perfume compositions of Rose, Lavender and Geranium types. It is particularly useful in soap perfumes because of its outstanding stability in alkaline media. Small amounts are used in various fruit flavor compositions, in concentrations equal to about 2 to 15 ppm in the finished products.
調製方法
製造方法By esterification of terpineol with isobutyric acid
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