Acetic Anhydride
PubChem CID: 7918
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| Compound Synonyms | ACETIC ANHYDRIDE, Acetyl acetate, 108-24-7, Acetanhydride, Ethanoic anhydride, Acetyl anhydride, Acetic acid, anhydride, Acetyl oxide, acetic acid anhydride, Acetic oxide, Acetyl ether, Anhydride acetique, Anidride acetica, Octowy bezwodnik, Azijnzuuranhydride, Essigsaeureanhydrid, Ethanoic anhydrate, Anhydrid kyseliny octove, Ac2O, ethanoyl ethanoate, (CH3CO)2O, Caswell No. 003A, HSDB 233, CCRIS 688, Acetic acid, 1,1'-anhydride, EINECS 203-564-8, UNII-2E48G1QI9Q, EPA Pesticide Chemical Code 044007, BRN 0385737, 2E48G1QI9Q, DTXSID0024395, CHEBI:36610, Acetic anhydride-1,1'-13C2,d6, (MeCO)2O, DTXCID704395, EC 203-564-8, 4-02-00-00386 (Beilstein Handbook Reference), MFCD00008705, 285977-77-7, 285977-78-8, ACETIC ANHYDRIDE (II), ACETIC ANHYDRIDE [II], Acetic anhydride-1,1-13C2, Octowy bezwodnik [Polish], Azijnzuuranhydride [Dutch], Anidride acetica [Italian], Anhydride acetique [French], Essigsaeureanhydrid [German], Anhydrid kyseliny octove [Czech], UN1715, ACETIC ANHYDRIDE (1,1'-13C2, 99%), acetanhydrid, aceticanhydride, acetic anhydrid, actic anhydride, diacetyl oxide, acetic-anhydride, acetic, anhydride, AcOAc, Acetyltrimethyl-Silane, acetic acetic anhydride, Acetic anhydride [UN1715] [Corrosive], acetic acid acetyl ester, SCHEMBL523, Acetic anhydride ACS grade, acetic acid-acetic anhydride, (Ac)2O, Acetic anhydride, >=99%, Acetic anhydride, 99.5%, Pesticide Code: 044007, MLS002454384, ACETIC ANHYDRIDE [MI], Acetic anhydride, ACS, 97%, ACETIC ANHYDRIDE [HSDB], CHEMBL1305819, HMS3039J03, BCP20665, QDA98078, RAA64949, Acetic anhydride, JIS special grade, ACETIC ANHYDRIDE-13C4, D6, Tox21_200278, STL264203, AKOS015915487, UN 1715, NCGC00091802-01, NCGC00091802-02, NCGC00257832-01, ACETIC ANHYDRIDE (1,1'-13C2), Acetic anhydride, reagent grade, >=98%, BP-24367, BP-31054, CAS-108-24-7, SMR001372001, Acetic anhydride [UN1715] [Corrosive], Acetic anhydride, ACS reagent, >=98.0%, Acetic anhydride, ReagentPlus(R), >=99%, A1668, A2036, NS00004253, Acetic anhydride, p.a., ACS reagent, 97.0%, Acetic anhydride, SAJ first grade, >=93.0%, A801828, Acetic anhydride, Lonza quality, >=99.5% (GC), Q407775, Acetic anhydride, for GC derivatization, >=99.0%, ACETIC ANHYDRIDE (13C4, 99%, D6, 98%), InChI=1/C4H6O3/c1-3(5)7-4(2)6/h1-2H, Acetic anhydride, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.0%, Acetic anhydride, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99% (GC), 203-564-8, Capping B1 (40 % acetic anhydride in acetonitrile, for AKTA oligopilottrade mark) NC-0806, GL45 thread emp Biotech GmbH |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CC=O)OC=O)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 83.1 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16473, P00352, P83916, P04150, Q03181, Q96RI1, O94782, P27695 |
| Iupac Name | acetyl acetate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Target Id | NPT210, NPT94 |
| Xlogp | -0.1 |
| Superclass | Organic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H6O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFDIJRYMOXRFFG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | 0.453 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | -0.013 |
| Synonyms | (CH3CO)2O, (MeCO)2O, Ac2O, Acetanhydride, Acetic acid anhydride, Acetyl acetate, Acetyl oxide, Anhydride acetique, Essigsaeureanhydrid, Ethanoic anhydrate, Ethanoic anhydride, Acetate anhydride, Acetyl acetic acid, Ethanoic anhydric acid, Acetic acid, anhydride, Acetic oxide, Acetyl anhydride, Acetyl ether, Acetyltrimethyl-silane, Anhydrid kyseliny octove, Anidride acetica, Azijnzuuranhydride, Octowy bezwodnik, Acetic anhydride, 3H-labeled, acetic anhydride |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC(C)=O |
| Compound Name | Acetic Anhydride |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 102.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 102.09 |
| 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 |
| Esol | -0.27795179999999997 |
| Inchi | InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3 |
| Smiles | CC(=O)OC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dicarboxylic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699267 - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all