基本情報
- CAS
102-13-6- 標準SMILES
CC(C)COC(=O)Cc1ccccc1- InChIKey
RJASFPFZACBKBE-UHFFFAOYSA-N- 分子式
- C12H16O2
- 平均分子量
- 192.25 g/mol
- 単同位体質量
- 192.11502975
概要
2-Methylpropyl phenylacetate is a member of benzenes.
名称と識別子
- 優先名称
- Isobutyl phenylacetate
- IUPAC
- 2-methylpropyl 2-phenylacetate
- 現地名
- フェニル酢酸イソブチル
- 英語名
- Phenylacetic acid isobutyl ester
- 分子式
- C12H16O2
- 分子量
- 192.25
名称と別名
Isobutyl phenylacetate2-Methylpropyl phenylacetateBENZENEACETIC ACID, 2-METHYLPROPYL ESTERIsobutyl phenylethanoatePhenylacetic acid, isobutyl esterIsobutyl alpha-toluateAcetic acid, phenyl-, isobutyl esterIphaneine2-Methylpropyl benzeneacetateFEMA No. 2210Isobutyl .alpha.-toluateNSC 6602
名称をさらに表示
フェニル酢酸イソブチルイソブチルアセテートisobutylFEMA 2210EGLANTINEIsobutyl α-toluateIsobutyl Phenylaceta
CCRIS 7324EINECS 203-007-9UNII-2QK898564GAI3-01969Iso-Butyl PhenylacetateNSC-66022QK898564GPhenylacetic acid, 2-methylpropyl ester
データベース識別子
- CAS
102-13-6- PubChem CID
- 60998
- DTXSID
DTXSID6051512- ChEBI
CHEBI:179899- UNII
- 2QK898564G
- EC Number
- 203-007-9
物性
構造計算による物性
- XLogP
- 3.2
- 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
- 14
- 形式電荷
- 0
- 複雑度
- 169
実験および物理化学的性質
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isobutyl phenylacetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.984-0.988
Flavoring AgentsEU Flavoring substances
Solubility
93 mg/L @ 20 °C (exp)
Insoluble in water, glyceryl, propylene glycol; soluble in oils
1 mL in 2 mL 80% ethanol (in ethanol)
Boiling Point
247.00 °C. @ 760.00 mm Hg
247 °C
Refractive Index1.484-1.488
Physical DescriptionColourless liquid; rose honey-like odour
物理化学的性質
- 沸点
- 253 °C · 253 °C(lit.)
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 97.7% (1650 of 1688) of all reports.
Not Classified
Aggregated GHS information provided per 1688 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzeneacetic acid, 2-methylpropyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Isobutyl phenylacetate (EC: 203-007-9)
Benzeneacetic acid, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetic acid, 2-methylpropyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CY1681950
- 毒性
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg.
- hs_code
- 29163990
- risk_code
- 36/37/38
- 化審法
- (3)-1730
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-36
- ストレージクラス
- 10 - Combustible liquids
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzeneacetic acid, 2-methylpropyl ester: ACTIVE
応用分野
用途有機合成原料。
説明Isobutyl phenylacetate has a sweet, musk-like fragrance and a sweet, honey-like flavor. Prepared via esterification of phenylacetic acid with isobutyl alcohol.
天然物の起源Reported found in cocoa
使用Flavoring agent, perfumes.
調製方法
製造方法By esterification of phenylacetic acid with isobutyl alcohol.
上流・下流製品情報
上流原料
関連反応
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