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108-21-4

Basic Information
CAS No.: 108-21-4
Name: Isopropyl acetate
Article Data: 174
Cas Database
Molecular Structure:
Molecular Structure of 108-21-4 (Isopropyl acetate)
Formula: C5H10O2
Molecular Weight: 102.133
Synonyms: Aceticacid, isopropyl ester (6CI,8CI);1-Methylethyl acetate;2-Acetoxypropane;2-Propyl acetate;ISOPROPYL ACETATE(IPAC);
EINECS: 203-561-1
Density: 0.888 g/cm3
Melting Point: -73 ºC
Boiling Point: 88.6 ºC at 760 mmHg
Flash Point: 16.7 ºC
Solubility: 2.90 g/100 mL in water
Appearance: colourless liquid with a fruity odour
Hazard Symbols: FlammableF,IrritantXi
Risk Codes: 11-36/37/38
Safety: 16-26-36
Transport Information: UN 1220 3/PG 2
PSA: 26.30000
LogP: 0.95790
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Specification

Isopropyl acetate(CAS NO.108-21-4) is a solvent with a wide variety of manufacturing uses that is miscible with most other organic solvents, and moderately soluble in water. It has the Synonyms of 1-Methylethylethanoate; 2-Methylethylethanoate; 2-Propyl acetate; 2-propylacetate; 2-propylethanoate; Acetate d'isopropyle. It is used as a solvent for cellulose, plastics, oil and fats. Isopropyl acetate is a component of some printing inks and perfumes.

Physical properties about Isopropyl acetate are: (1)ACD/LogP: 1.139; (2)ACD/LogD (pH 5.5): 1.14; (3)ACD/LogD (pH 7.4): 1.14; (4)ACD/BCF (pH 5.5): 4.32; (5)ACD/BCF (pH 7.4): 4.32; (6)ACD/KOC (pH 5.5): 99.20; (7)ACD/KOC (pH 7.4): 99.20; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.385; (11)Molar Refractivity: 26.947 cm3; (12)Molar Volume: 114.928 cm3; (13)Polarizability: 10.683 10-24cm3; (14)Surface Tension: 23.5559997558594 dyne/cm; (15)Density: 0.889 g/cm3; (16)Flash Point: 16.667 °C; (17)Enthalpy of Vaporization: 32.873 kJ/mol; (18)Boiling Point: 88.623 °C at 760 mmHg; (19)Vapour Pressure: 60.6650009155273 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3;
(2)InChIKey=JMMWKPVZQRWMSS-UHFFFAOYSA-N;
(3)SmilesC(OC(=O)C)(C)C;

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human TCLo inhalation 200ppm (200ppm) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES AMA Archives of Industrial Health. Vol. 21, Pg. 28, 1960.
human TCLo unreported 200ppm (200ppm) SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE Journal of Industrial Hygiene and Toxicology. Vol. 28, Pg. 262, 1946.
rabbit LD50 oral 6946mg/kg (6946mg/kg)   Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
rabbit LD50 skin > 20mL/kg (20mL/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.
rat LC50 inhalation 50600mg/m3/8H (50600mg/m3)   American Industrial Hygiene Association Journal. Vol. 20, Pg. 364, 1959.
rat LD intraperitoneal > 174mg/kg (174mg/kg)   Journal of Surgical Research. Vol. 53, Pg. 572, 1992.
rat LD50 oral 6750mg/kg (6750mg/kg)   Union Carbide Data Sheet. Vol. 3/24/1970,
rat LDLo intravenous 174mg/kg (174mg/kg)   Journal of Surgical Research. Vol. 53, Pg. 572, 1992.