Isopropyl acetate
PubChem CID: 7915
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| Compound Synonyms | ISOPROPYL ACETATE, 108-21-4, 2-Propyl acetate, propan-2-yl acetate, 2-Acetoxypropane, Acetic acid, 1-methylethyl ester, Isopropyl ethanoate, Isopropylacetat, Paracetat, Isopropylacetaat, Acetic Acid, isopropyl ester, 1-Methylethyl acetate, Acetate d'isopropyle, Isopropylester kyseliny octove, Isopropile (acetato di), Isopropyl (acetate d'), FEMA No. 2926, Acetic Acid Isopropyl Ester, NSC 9295, Isopropile(acetato di), CCRIS 6053, HSDB 159, Ispropyl acetate, Isopropyle (acetate d'), iso-propyl acetate, EINECS 203-561-1, sec-Propyl acetate, IPAc, UNII-1Y67AFK870, Isopropyl ester of acetic acid, BRN 1740761, Acetic acid 1-methylethyl ester, DTXSID2025478, 1Y67AFK870, NSC-9295, CH3COOCH(CH3)2, Acetic acid, 2-propyl ester, DTXCID605478, EC 203-561-1, 4-02-00-00141 (Beilstein Handbook Reference), ISOPROPYL ACETATE (USP-RS), ISOPROPYL ACETATE [USP-RS], Isopropylacetaat [Dutch], Isopropylacetat [German], CAS-108-21-4, Acetate d'isopropyle [French], Isopropyl (acetate d') [French], Isopropyle (acetate d') [French], Isopropile (acetato di) [Italian], MFCD00008877, UN1220, ISOPROPYL ACETATE (1,1,1,3,3,3-D6), Isopropylester kyseliny octove [Czech], 2-propylacetate, iso-propylacetate, i-propyl acetate, AcOiPr, iPrOAc, iso-PrOAc, so-Propyl acetate, i-PrOAc, Iso Propyl Acetate, Tri IPAC, T-IsoPropyl Acetate, T-Iso Propyl Acetate, Tri IsoPropyl Acetate, propan-2-yl ethanoate, Isopropyl(acetate d'), Isopropylacetat(german), Tri Iso Propyl Acetate, 2-METHYLETHANOATE, Isopropyl acetate, 98%, Isopropyl acetate, 99%, Acetic acid-isopropyl ester, Isopropyl acetate [UN1220] [Flammable liquid], WLN: 1YOV1, 1-Methylethyl acetate, 9CI, SCHEMBL19193, acetic acid propan-2-yl ester, ISOPROPYL ACETATE [MI], ISOPROPYL ACETATE [FCC], Isopropyl acetate, >=99.6%, CHEMBL1608674, ISOPROPYL ACETATE [FHFI], ISOPROPYL ACETATE [HSDB], FEMA 2926, NSC9295, CHEBI:230546, Isopropyl acetate, >=99%, FCC, Tox21_201443, Tox21_303287, Isopropyl acetate, analytical standard, AKOS008949447, AT32600, UN 1220, NCGC00091731-01, NCGC00091731-02, NCGC00257073-01, NCGC00258994-01, FI153395, LS-13071, A0036, NS00005278, EN300-42702, A801824, Isopropyl acetate [UN1220] [Flammable liquid], Q419799, Isopropyl acetate, puriss. p.a., >=99.5% (GC), Isopropyl acetate, anhydrous, ZerO2(TM), >=99.6%, InChI=1/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H, Isopropyl acetate, United States Pharmacopeia (USP) Reference Standard, 203-561-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOC=O)C)))C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Isolated from ripening melons, apples, bananas, blackcurrants, other fruits and grape oiland is also present in cheddar cheese, soybean, beer, red wine, white wine and plum brandy. Flavouring ingredient Isopropyl acetate is a solvent with a wide variety of manufacturing uses that is miscible with most other organic solvents, and moderately soluble in water. It is used as a solvent for cellulose, plastics, oil and fats. It is a component of some printing inks and perfumes., Isopropyl acetate is an ester, an organic compound which is the product of condensation of acetic acid and isopropanol. It is a clear, colorless liquid with a characteristic fruity odor. Isopropyl acetate is found in many foods, some of which are alcoholic beverages, milk and milk products, pulses, and apple. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl acetate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.9 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O2 |
| Inchi Key | JMMWKPVZQRWMSS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | 1-methylethyl acetate, 1-Methylethyl acetate, 9CI, 2-Acetoxypropane, 2-Propyl acetate, Acetic acid, 1-methylethyl ester, Acetic acid, 2-propyl ester, Acetic acid, isopropyl ester, CH3COOCH(CH3)2, FEMA 2926, Isopropile (acetato di), Isopropile(acetato di), Isopropyl acetate [UN1220] [Flammable liquid], Isopropyl ester of acetic acid, Isopropyl ethanoate, Isopropylacetaat, Isopropylacetat, Isopropylacetat(german), Isopropylester kyseliny octove, Paracetat, Sec-propyl acetate, So-propyl acetate, Isopropyl acetic acid, Acetic acid 1-methylethyl ester, 1-Methylethyl acetate, 1-Methylethyl acetate, 9ci, Isopropyl ester OF acetic acid, so-Propyl acetate, Propan-2-yl acetic acid, Isopropyl acetate, isopropyl acetate |
| Substituent Name | Acetate salt, Carboxylic acid ester, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isopropyl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 102.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 102.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3 |
| Smiles | CC(C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 3. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all