1,4-Diacetoxybutane
PubChem CID: 69410
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| Compound Synonyms | 1,4-Diacetoxybutane, 628-67-1, 1,4-Butanediol diacetate, Tetramethylene diacetate, 4-acetyloxybutyl acetate, Butylene glycol diacetate, Tetramethylene acetate, 1,4-Butanediol, diacetate, 1,4-Butylene glycol diacetate, 1,4-Butanediol, 1,4-diacetate, butane-1,4-diyl diacetate, DX4C8Q6BNS, 4-(Acetyloxy)butyl acetate, NSC 67924, NSC-67924, AI3-06322, CHEBI:87345, DTXSID70879240, 26248-69-1, 33934-62-2, Butane-1,4-diol diacetate, MFCD00014984, 1,4-diacetoxy-butane, 1,4-Butylene Diacetate, UNII-DX4C8Q6BNS, NCIOpen2_000845, SCHEMBL189930, Tetramethylene glycol diacetate, 4-(Acetyloxy)butyl acetate #, XUKSWKGOQKREON-UHFFFAOYSA-, DTXCID001017254, AAA62867, NSC67924, AKOS005207226, AS-57183, DB-080896, B1232, CS-0128936, E85283, Q27159548, Poly(oxy-1,4-butanediyl), .alpha.-acetyl-.omega.-(acetyloxy)-, InChI=1/C8H14O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3, 807-698-3 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 135.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-acetyloxybutyl acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C8H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XUKSWKGOQKREON-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 1,4-Diacetoxybutane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.089 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 174.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 174.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9116151999999997 |
| Inchi | InChI=1S/C8H14O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3 |
| Smiles | CC(=O)OCCCCOC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients