基本情報
- CAS
637-78-5- 標準SMILES
CCC(=O)OC(C)C- InChIKey
IJMWOMHMDSDKGK-UHFFFAOYSA-N- 分子式
- C6H12O2
- 平均分子量
- 116.16 g/mol
- 単同位体質量
- 116.08372962
概要
Isopropyl propionate 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 propionate
- IUPAC
- propan-2-yl propanoate
- 現地名
- プロピオン酸イソプロピル
- 英語名
- ISOPROPYL PROPIONATE
- 分子式
- C6H12O2
- 分子量
- 116.16
名称と別名
ISOPROPYL PROPIONATE637-78-5Propanoic acid, 1-methylethyl esterIsopropyl propanoatepropan-2-yl propanoatePropionic acid, isopropyl ester1-Methylethyl propanoateiso-Propyl propanoateFEMA No. 2959iso-Propyl n-propionateUNII-NGB0AK08T9NGB0AK08T9
名称をさらに表示
プロピオン酸イソプロピルプロパン酸1-メチルエチルプロパン酸イソプロピルプロピオン酸1-メチルエチルイソプロピルプロピオネ-トPropanoic acid isopropyl esterlsopropyl propionateIsopropylPropionate>Isopropylpropionate,98%
2-propyl propionateiso-propyl propionateC2H5C(O)OCH(CH3)2Isopropyl ester of propanoic acidEINECS 211-300-8DTXSID6060927FEMA 2959ISOPROPYL PROPIONATE [FHFI]
データベース識別子
- CAS
637-78-5- PubChem CID
- 12508
- DTXSID
DTXSID6060927- ChEBI
CHEBI:89827- UNII
- NGB0AK08T9
- EC Number
物性
構造計算による物性
- XLogP
- 1.4
- 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
- 3
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 76.6
実験および物理化学的性質
Chemical ClassesFlammable agents - 3rd degree
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Isopropyl propionate) -> IFRA transparency List
LogP1.57
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.863-0.869 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
5.95 mg/mL at 25 °C
completely miscible with alcohol and diluted alcohol
(in ethanol)
Boiling Point
108.00 to 111.00 °C. @ 760.00 mm Hg
108-111 °C
Refractive Index1.384-1.390
Physical Description
Isopropyl propionate 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
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, 1-methylethyl ester
Isopropyl propionate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
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 InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
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 Guide2409 129
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
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
General Manufacturing InformationPropanoic acid, 1-methylethyl ester: ACTIVE
応用分野
説明Isopropyl propionate has a bittersweet taste reminiscent of plum. May be synthesized by direct esterification in benzene solution and in the presence of p-toluenesulfonic acid.
天然物の起源Reported found in raspberry, currant, kumquat peel oil, papaya and plum brandy
使用Isopropyl propionate is probably not used in perfumes. It finds some use in flavor compositions, mainly in fruit complexes, “tutti-frutti’’-types, Rum imitation, etc. It produces great “lift” to the flavor and is quite compatible with most fruit flavors. The concentration used is about 10 to 50 ppm in the finished product.
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By direct esterification in benzene solution and in the presence of p-toluenesulfonic acid
上流・下流製品情報
上流原料
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