1,4-Butanediol
PubChem CID: 8064
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| Compound Synonyms | 1,4-BUTANEDIOL, Butane-1,4-diol, 110-63-4, Tetramethylene glycol, 1,4-Butylene glycol, 1,4-Dihydroxybutane, 1,4-Tetramethylene glycol, Tetramethylene 1,4-diol, Sucol B, DIOL 14B, 1,4-BD, Agrisynth B1D, HO(CH2)4OH, CCRIS 5984, NSC 406696, HSDB 1112, HOCH2CH2CH2CH2OH, UNII-7XOO2LE6G3, EINECS 203-786-5, 7XOO2LE6G3, MFCD00002968, BRN 1633445, 1,4 butylene glycol, DTXSID2024666, CHEBI:41189, AI3-07553, NSC-406696, DTXCID804666, EC 203-786-5, 4-01-00-02515 (Beilstein Handbook Reference), BDO, Dabco DBO, BU1, CAS-110-63-4, Dihydroxybutane, 4-hydroxybutanol, 1,4butanediol, 1.4-butanediol, Dabco BDO, 1,4-butandiol, 1,4-butane diol, 1,4-butane-diol, butane 1,4-diol, butane diol-1,4, butane-1-4-diol, 1,4- butandiol, Butan-1.4-diol, 1.4 - butanediol, 1,4-butane-d8-diol, 1,4-BUTANDIOLE, 1,4-Butanediol, 99%, WLN: Q4Q, MLS001061198, CHEMBL171623, 1,4-BUTANEDIOL [MI], 1,4-BUTANEDIOL [HSDB], HMS3039N12, LBA68444, LLA01295, NBA27425, WCA76076, ZCA82949, Tox21_202245, Tox21_303040, NSC406696, STL283940, AKOS000118735, 1,4-Butanediol, for synthesis, 98%, CS-W016669, DB01955, 1,4-Butanediol, ReagentPlus(R), 99%, NCGC00090733-01, NCGC00090733-02, NCGC00257119-01, NCGC00259794-01, BP-21418, SMR000677930, 1,4-Butanediol, ReagentPlus(R), >=99%, Polytetramethylene Ether Glycol Polyol 220, B0680, NS00006936, F71206, 1,4-Butanediol, Vetec(TM) reagent grade, 98%, Q161521, F0001-0222, InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H, 203-786-5, 615-930-8, 732189-03-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCCCCO |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 17.5 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butane-1,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H10O2 |
| Inchi Key | WERYXYBDKMZEQL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1,4-butanediol, butane-1,4-diol |
| Esol Class | Highly soluble |
| Functional Groups | CO |
| Compound Name | 1,4-Butanediol |
| Exact Mass | 90.0681 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 90.0681 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 90.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 |
| Smiles | C(CCO)CO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:ISBN:9788185042138