Grundinformationen
- CAS
638-11-9- Standard-SMILES
CCCC(=O)OC(C)C- InChIKey
FFOPEPMHKILNIT-UHFFFAOYSA-N- Summenformel
- C7H14O2
- Durchschnittliche Molmasse
- 130,18 g/mol
- Monoisotopische Masse
- 130,09937969
Überblick
Isopropyl butyrate appears as a colorless liquid. Less dense than water. Vapors heavier than air. Used as a solvent and to make flavorings.
Namen und Bezeichner
- Bevorzugter Name
- Isopropyl butyrate
- IUPAC
- propan-2-yl butanoate
- Lokaler Name
- Isopropylbutyrat
- Englischer Name
- ISOPROPYL BUTYRATE
- Summenformel
- C7H14O2
- Molmasse
- 130.18
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
638-11-9- PubChem CID
- 61184
- DTXSID
DTXSID5075288- ChEBI
CHEBI:89718- UNII
- 7P33GFV8SS
- EC Number
- 211-320-7
- Nikkaji
- J47.188G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,7
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 86,9
Experimentelle und physikochemische Eigenschaften
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 Index
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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]
Gefahrenhinweise
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.
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Anwendungen
BeschreibungIsopropyl 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.
OccurrenceReported found in strawberry, cranberry, kumquat peel oil, apricot, papaya, blue cheeses, sparkling wine, passion fruit and spineless monkey orange
VerwendenIsopropyl butyrate was used as intravaginal taggant in the study of "breath test" for vaginal gel use.
Darstellung
synthetischeFrom 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
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