基本情報
- CAS
54846-63-8- 標準SMILES
CC(C)CCOC(=O)c1ccccc1- InChIKey
MLLAPOCBLWUFAP-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
3-Methylbutyl benzoate is a benzoate ester.
名称と識別子
- 優先名称
- Isoamyl benzoate
- IUPAC
- 3-methylbutyl benzoate
- 現地名
- 安息香酸イソアミル
- 英語名
- Isoamyl benzoate
- 分子式
- C12H16O2
- 分子量
- 192.25
名称と別名
Isoamyl benzoateIsopentyl benzoate94-46-23-Methylbutyl benzoate1-Butanol, 3-methyl-, benzoateIsopentyl alcohol, benzoate1-(3-Methyl)butyl benzoate3-Methyl-1-butyl benzoateBENZOIC ACID, ISOPENTYL ESTERBenzoic acid, 1-(3-methyl)butyl esterFEMA No. 2058Isoamyl benzoate (natural)
名称をさらに表示
安息香酸イソアミル安息香酸3-メチルブチル安息香酸イソペンチルイソアミル=ベンゾアート安息香酸=イソペンチルイソアミルベンゾエ-トFEMA 2058AMYL BENZOATEAMYLBENZOATso-Amyl benzoateIsopentylbenzoatAMYL (ISO) BENZOATEIsoamyl Benzoate >3-methylbutylbenzoate
NSC 92841-Butanol, 3-methyl-, 1-benzoateDTXSID8047185EINECS 202-334-4BRN 19464470AY72CK43KAI3-01966NSC-9284
データベース識別子
- CAS
54846-63-8、94-46-2- PubChem CID
- 7193
物性
構造計算による物性
- XLogP
- 3.8
- 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 (Isoamyl benzoate) -> IFRA transparency List
LogP
4.15
4.1
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.984-0.992
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
261.00 to 262.00 °C. @ 760.00 mm Hg
261 °C
Refractive Index1.491-1.497
Physical Descriptioncolourless oily liquid with a mild, sweet, fruity-like odour
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 85.7% (84 of 98) of all reports.
H411 (11.2%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 98 reports by companies from 5 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 1-Butanol, 3-methyl-, benzoate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Isopentyl benzoate (EC: 202-334-4)
1-Butanol, 3-methyl-, benzoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1-Butanol, 3-methyl-, benzoate: Human health tier I assessment
Hazard Classes and CategoriesAquatic Chronic 2 (11.2%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DH3078000
- 毒性
- The acute oral LD50 value was reported as 6.33 g/kg in the rat . The acute dermal LD50 for sample no. 71-24 was reported to be > 5 g/kg in the rabbit
- hs_code
- 2916.31.5000
- 化審法
- (3)-1356
- 消防法
- 危-4-3-III
- 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
Household ProductsInformation on 1 consumer products that contain Isoamylbenzoate in the following categories is provided:
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 Information1-Butanol, 3-methyl-, 1-benzoate: ACTIVE
応用分野
用途香料材料。
説明Isoamyl benzoate has a fruity, slightly pungent odor. May be prepared by transesterification of methyl benzoate and isoamyl alcohol in the presence of potassium isoamylate; also by heating benzoyl chloride and isoamyl acetate.
天然物の起源Reported found in vinegar, cocoa, sweet cherry, papaya, beer, quince, litchi, cherimoya, sea buckthorn (Hippophae rhamnoides L.) and jackfruit (Artocarpus heterophyllus Larn.)
使用Isoamyl benzoate is a common ester used in the fragrance and flavor industry. It has pleasant fruity and floral aromas, making it popular in a variety of fragrances.
調製方法
製造方法By transesterification of methyl benzoate and isoamyl alcohol in the presence of potassium isoamylate; also by heating benzyl chloride and isoamyl acetate.
上流・下流製品情報
上流原料
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…