基本情報
- CAS
103-07-1- 標準SMILES
CC(=O)OC(C)(C)CCc1ccccc1- InChIKey
ZXFNOEJFYLQUSB-UHFFFAOYSA-N- 分子式
- C13H18O2
- 平均分子量
- 206.28 g/mol
- 単同位体質量
- 206.13067982
概要
structure in first source
名称と識別子
- 優先名称
- 2-Methyl-4-phenyl-2-butyl acetate
- IUPAC
- (2-methyl-4-phenylbutan-2-yl) acetate
- 現地名
- 酢酸1,1-ジメチル-3-フェニルプロピル
- 英語名
- DIMETHYL PHENYL ETHYL CARBINYL ACETATE
- 分子式
- C13H18O2
- 分子量
- 206.28
名称と別名
2-Methyl-4-phenyl-2-butyl acetateRefChem:475593103-07-11,1-Dimethyl-3-phenylpropyl acetateDmpec acetateDimethylphenylethylcarbinyl acetateDimethyl phenethyl carbinyl acetate2-Methyl-4-phenyl-2-acetoxybutaneFEMA No. 2735Dimethylphenethylcarbinyl acetate(2-methyl-4-phenylbutan-2-yl) acetatePhenylethyl dimethyl carbinyl acetate
名称をさらに表示
1,1-ジメチル-3-フェニルプロピル=アセタート酢酸1,1-ジメチル-3-フェニルプロピル1，1ジメチル3フェニルプロピルアセテート2-メチル-4-フェニルブタン-2-イル＝アセタート2-メチル-4-フェニルブタン-2-イル アセタートFEMA 2735narcissus acetatePHENYLETHYL3,3-DIMETHYLACRYLATE2-methyl-4-phenyl-2-butylacetate2-methyl-4-phenyl-2-butanoacetate1,1-Dimethyl-3-phenylpropylacetatDimethylphenethylcarbinol acetateDIMETHYLPHENYLETHYL-CARBINYLACETAT1,1-dimethyl-3-phenylpropylacetate2,2-Dimethyl-3-phenylpropyl acetate
2-methyl-4-phenylbutan-2-yl acetate2-Methyl-4-phenyl-2-butanyl acetatealpha,alpha-Dimethylbenzenepropyl acetate2-Butanol, 2-methyl-4-phenyl-, acetatealpha,alpha-Dimethylbenzenepropanol acetate3-Acetoxy-3-methyl-1-phenylbutaneBenzenepropanol, alpha,alpha-dimethyl-, acetateBenzenepropanol, alpha,alpha-dimethyl-, 1-acetate
物性
構造計算による物性
- XLogP
- 3
- 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
- 15
- 形式電荷
- 0
- 複雑度
- 203
実験および物理化学的性質
FragrancesFragrance Ingredient (2-Methyl-4-phenyl-2-butyl acetate) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.986-0.990 (15 °C)
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in oils; Insoluble in water
Soluble (in ethanol)
Boiling Point
243.00 to 244.00 °C. @ 760.00 mm Hg
244 °C
Refractive Index1.488-1.490
Physical DescriptionColourless liquid; Jasmine and hyacinth-like aroma with a slight rosey undertone
物理化学的性質
- 沸点
- 286 ℃ · 286℃
- 比重(密度)
- 0.99 · 0.990
- 屈折率
- 1.486 · 1.4860 (estimate)
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 86.1% (235 of 273) of all reports.
Warning
H317 (13.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 273 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzenepropanol, .alpha.,.alpha.-dimethyl-, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenepropanol, .alpha.,.alpha.-dimethyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzenepropanol, .alpha.,.alpha.-dimethyl-, acetate: Environment tier I assessment
Hazard Classes and CategoriesSkin Sens. 1 (13.9%)
安全データ
- tsca
- TSCA listed
化学と産業
薬理情報
Cellular LocationsMembrane
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 InformationBenzenepropanol, .alpha.,.alpha.-dimethyl-, 1-acetate: ACTIVE
応用分野
説明2-Methyl-4-phenyl-2-butyl acetate has a jasmine and hyacinth-like odor with a slightly rose undertone.
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