基本情報
- CAS
638-11-9- 標準SMILES
CCCC(=O)OC(C)C- InChIKey
FFOPEPMHKILNIT-UHFFFAOYSA-N- 分子式
- C7H14O2
- 平均分子量
- 130.18 g/mol
- 単同位体質量
- 130.09937969
概要
Isopropyl butyrate appears as a colorless liquid. Less dense than water. Vapors heavier than air. Used as a solvent and to make flavorings.
名称と識別子
- 優先名称
- Isopropyl butyrate
- IUPAC
- propan-2-yl butanoate
- 現地名
- 酪酸イソプロピル
- 英語名
- ISOPROPYL BUTYRATE
- 分子式
- C7H14O2
- 分子量
- 130.18
名称と別名
Isopropyl butyrateIsopropyl butanoatepropan-2-yl butanoateButyric acid, isopropyl ester1-Methylethyl butanoateBUTANOIC ACID, 1-METHYLETHYL ESTERIsopropyl n-butyrate2-Propyl butanoaten-Butyric acid isopropyl esterFEMA No. 2935UNII-7P33GFV8SS7P33GFV8SS
名称をさらに表示
酪酸イソプロピルブタン酸イソプロピルイソプロピルブチラートイソプロピルブチレ-トn-酪酸イソプロピルプロパン-2-イル ブタノアートBUTYRIC ACID ISOPROPYL ESTERPROPYL ISO, BUTANOATEButyric acid isopropyl
n-C3H7C(O)OCH(CH3)2Butanoic acid, 2-methylethyl esterEINECS 211-320-7WE(2:0(1Me)/4:0)butanoic acid isopropyl esterAI3-35952DTXSID5075288FEMA 2935
データベース識別子
- CAS
638-11-9- PubChem CID
- 61184
- DTXSID
DTXSID5075288- ChEBI
CHEBI:89718- UNII
- 7P33GFV8SS
- EC Number
物性
構造計算による物性
- XLogP
- 1.7
- 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
- 4
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 86.9
実験および物理化学的性質
Chemical ClassesFlammable agents - 3rd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isopropyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.863-0.869 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
insoluble in water; soluble in alcohol and oils
(in ethanol)
Boiling Point
130.00 to 131.00 °C. @ 760.00 mm Hg
129-131 °C
Refractive Index1.390-1.396
Physical Description
Isopropyl butyrate appears as a colorless liquid. Less dense than water. Vapors heavier than air. Used as a solvent and to make flavorings.
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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 204 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H226: Flammable liquid and vapor [Warning Flammable liquids]
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, 1-methylethyl ester
Isopropyl butyrate: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Other Safety InformationIMAP assessments - Butanoic acid, 1-methylethyl ester: Environment tier I assessment
DOT LabelFlammable Liquid
Fire Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· May cause toxic effects if inhaled or absorbed through skin.
DOT ID and Guide2405 129
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
応用分野
用途ベリー類フレーバーの調合剤
説明Isopropyl butyrate has a pleasant odor reminiscent of butyric acid. May be synthesized from butyric acid and propylene in presence of concentrated H2S04 at 125°C in sealed tube; also from butyric acid and isopropyl alcohol in the presence of HCL or p-toluenesulfonic acid.
天然物の起源Reported found in strawberry, cranberry, kumquat peel oil, apricot, papaya, blue cheeses, sparkling wine, passion fruit and spineless monkey orange
使用Isopropyl butyrate was used as intravaginal taggant in the study of "breath test" for vaginal gel use.
一般的な説明A colorless liquid. Flash point near 30°F. Boiling point near 280°F. Less dense than water. Vapors heavier than air. Used as a solvent and to make flavorings.
調製方法
製造方法From butyric acid and propylene in presence of concentrated H2SO4 at 125°C in sealed tube; also from butyric acid and isopropyl alcohol in the presence of HCl or p-toluenesulfonic acid
上流・下流製品情報
上流原料
下流製品
関連反応
2 件
化合物ノート
読み込み中…