Diacetin
PubChem CID: 66021
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| Compound Synonyms | 102-62-5, 1,2,3-Propanetriol, diacetate, 3-Hydroxypropane-1,2-diyl diacetate, 1,2-Diacetin, Glycerol diacetate, 1,2-Diacetylglycerol, Glyceryl diacetate, 1,2-diacylglycerol, 2,3-Diacetin, Glycerol 1,2-diacetate, Glycerin diacetate, Acetin, di-, 1,2,3-Propanetriol, 1,2-diacetate, (2-acetyloxy-3-hydroxypropyl) acetate, Glycerine diacetate, (Hydroxymethyl)ethylene acetate, Acetin, 1,2-di-, Estol 1582, Estol 1583, 2,3-Diacetoxypropan-1-ol, Acetic acid, diglyceride, NSC 2348, EINECS 246-941-2, CCRIS 9354, AI3-00676, glyceryl 1,2-diacetate, 1-(acetyloxy)-3-hydroxypropan-2-yl acetate, GJ0544W99Q, NSC-2348, 9W955270ZW, 1,2-Diacetin (~90%), Diacetin (Mixture) (Technical Grade), Glycerol 1,3-di(acetate), BRN 1775840, UNII-GJ0544W99Q, CCRIS 9462, UNII-9W955270ZW, Diacetyl glycerine, (Hydroxymethyl)ethylene Acetate, 1,2-Diacetylglycerol, 2,3-Diacetin, 2,3-Diacetoxypropan-1-ol, Glycerol 1,2-Diacetate, NSC 2348, Acetin,2-di-, 1,2-Diacetin-d5, DIACETIN [INCI], DIACETIN [MI], 2-(Acetyloxy)-1-(hydroxymethyl)ethyl acetate, DL-1,2-DIACETIN, WLN: 1VOY1Q1OV1, SCHEMBL77521, 3-02-00-00331 (Beilstein Handbook Reference), 1,2,3 propanetriol diacetate, 1,2-DIACETIN, DL-, propane-1,2,3-triol diacetate, CHEBI:88156, DAG 4:0, DTXSID70883105, NSC2348, (+/-)-Glycerol 1,2-diacetate, CHEBI:173246, 1,3-Propanetriol, 1,2-diacetate, 3-Hydroxypropane-1,2-diyldiacetate, AAA10262, AKOS006273209, 1,2-DIACETIN, (+/-)-, (1-acetyloxy-3-hydroxypropan-2-yl)acetate, DB-046694, CS-0236630, NS00013555, (2-ACETYLOXY-3-HYDROXY-PROPYL) ACETATE, EN300-1720881, A877596, Q24300357, Z1198148277, 2-(Acetyloxy)-1-(hydroxymethyl)ethyl acetate, AldrichCPR, 101364-64-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | OCCOC=O)C)))COC=O)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Glycerolipids |
| Description | Solv., used for decaffeinating coffee. |
| Classyfire Subclass | Diradylglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 165.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-acetyloxy-3-hydroxypropyl) acetate |
| Class | Glycerolipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diradylglycerols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O5 |
| Inchi Key | UXDDRFCJKNROTO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1,2-Diacetin, 1,2-Diacetylglycerol, 1,2-diacylglycerol, 1,2,3-Propanetriol, 1,2-diacetate, Glycerol 1,2-diacetate, (±)-glycerol 1,2-diacetic acid, 1,2-Diacylglycerol, 1,2-diacetin |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Diacetin |
| Kingdom | Organic compounds |
| Exact Mass | 176.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 176.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3 |
| Smiles | CC(=O)OCC(CO)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 1,2-diacylglycerols |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Crispus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279