Encyclopédie Chimique / Auxiliaries and Other Medicinal Chemical... / Ester & Derivatives / Pharmaceutical Intermediates

Isopropyl acetate

CAS：108-21-4
MW:102.133
MF：C5H10O2

Isopropyl acetate has an intense, fruity odor. On dilution, it has asweet apple-like flavor. Synthesized by direct acetylation of isopropyl alcohol in the presence of various catalysts: concentrated H2S04, diethyl sulfate, chlorosulfonic acid, and boron trifluoride. Voir plus+

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nom et identifiant
Propriétés
MSDS
NMR Spectre
données chimiques calculées
Questions connexes
informations réelles sur le produit

1. nom et identifiant

1.1 Nom du produit: Isopropyl acetate

1.2 CAS No.: 108-21-4

1.3 CID: 7915

1.4 Numéro EINECS: 203-561-1

1.5 Formule moléculaire: C5H10O2

1.6 Inchi: InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3

1.7 InchiKey: JMMWKPVZQRWMSS-UHFFFAOYSA-N

1.8 Canonique SMILES: CC(C)OC(=O)C

1.9 Isomérique SMILES: CC(C)OC(=O)C

2. Propriétés

2.1 Vapeur: 3.52 (Air= 1)

2.2 Solubilité: 1 M HCl: soluble50mg/mL, clear to slightly hazy, colorless

2.3 Vapeur: 3.52 (Air= 1)

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H225 Highly flammable liquid and vapour H319 Causes serious eye irritation H336 May cause drowsiness or dizziness
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Voir tous

4. NMR Spectre

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

5. Route synthétique

108-21-4Total: 83 Route synthétique

67-63-0 129 Fournisseurs

108-21-4 161 Fournisseurs

64-19-7 137 Fournisseurs

187737-37-7

108-21-4 161 Fournisseurs

109-60-4 182 Fournisseurs

Voir tous

6. Précurseurs et produits

Précurseurs:

563-80-4

758-12-3

67-63-0

50-70-4

591-87-7

64-19-7

106-36-5

108-20-3

Produits:

75-26-3

75-30-9

67-63-0

17066-33-0

75-29-6

625-54-7

10299-35-1

63877-42-9

507-02-8

623-60-9

7. données chimiques calculées

Molecular Weight：102.133g/mol
Molecular Formula：C₅H₁₀O₂
Compound Is Canonicalized：True
Exact Mass：0.9
XLogP3-AA：102.068079557
Monoisotopic Mass：102.068079557
Complexity：66.5
Rotatable Bond Count：2
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：26.3
Heavy Atom Count：：7
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Toltal 129 Fournisseurs Voir plus

Hebei Yanxi Chemical Co.,Ltd

^1YR

Tel: Update Time:2024/11/14

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Factory Supply Isopropyl acetate CAS 108-21-4

Hebei Crovell Biotech Co. Ltd

^1YR

Tel: Update Time:2024/11/15

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Henan Tianfu Chemical Co.,Ltd

^1YR

Tel: Update Time:2024/11/15

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Wuhan Fortuna Chemical Co., Ltd.

^1YR

Tel: Update Time:2024/08/08

inquire

Zhangjiagang Free Trade Zone Megawide Chemical Technology Co., Ltd.

^1YR

Tel: Update Time:2024/07/31

inquire

9. Questions connexes

: What are the characteristics and applications of Isopropyl acetate?Isopropyl acetate is a colorless and transparent liquid with a fruity fragrance. It is flammable, explosive, and volatile. It is slightly soluble in water and can be mixed with various organic solvent..; What are the properties, preparation, and uses of Isopropyl Acetate?Isopropyl acetate is a colorless liquid with a pleasant fruity aroma. It is slightly soluble in water and can be mixed with alcohols, ketones, ethers, and many other solvents, earning it the nickname ..

10. informations réelles sur le produit