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2,3-Butanediol

PubChem CID: 262

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Compound Synonyms 2,3-butanediol, 513-85-9, Butane-2,3-diol, 2,3-butylene glycol, 2,3-Dihydroxybutane, Dimethylene glycol, Dimethylethylene glycol, Pseudobutylene glycol, Sym-dimethylethylene glycol, DL-2,3-Butanediol, CCRIS 5501, 123513-85-9, HSDB 1505, EINECS 208-173-6, MFCD00004523, BRN 0969165, DTXSID8041321, CHEBI:62064, DTXCID6021321, NISTC6982258, EC 208-173-6, 45427ZB5IJ, 4-01-00-02524 (Beilstein Handbook Reference), 2,3-Butanediol, (R*,R*)-(.+/-.)-, 2,3-butanodiol, 35007-63-7, Butan-2,3-diol, 2,3-Butanediol, >98%, UNII-45427ZB5IJ, (+/-)-2,3-BUTANEDIOL, NSC-249246, 2.3-butanediol, 2,3-butane diol, 2,3Dihydroxybutane, butane 2,3-diol, 2,3-Butandiol, a 2,3-butanediol, 2,3Butylene glycol, 2d-Pharmalyte(9ci), a butane-2,3-diol, dimethyl ethyleneglycol, 2,3-dihydroxy butane, 2,3-dihydroxy-butane, D-2,3-Butane diol, dimethyl ethylene glycol, levo-butane-2,3-diol, meso-2,3-butane diol, a 2,3-butylene glycol, symDimethylethylene glycol, 2,3-Butanediol (DL), 2,3-Butanediol, 98%, DL-2,3-BUTANDIOL, 2,3-Butanediol (Standard), CHEMBL2312529, 2,3-BUTANEDIOL [HSDB], 2,3-BUTANEDIOL [INCI], 2,3-BUTYLENE GLYCOL [MI], Tox21_300789, NSC249246, AKOS009031391, HY-128387R, SB44226, SB44692, USEPA/OPP Pesticide Code: 642202, NCGC00248169-01, NCGC00254693-01, CAS-513-85-9, FB146503, SY047189, SY057405, DB-027533, DB-243178, DB-335823, HY-128387, B0681, CS-0099502, NS00077458, S6040, EN300-19321, F14836, 2,3-Butanediol, Vetec(TM) reagent grade, 98%, Q209157, F0001-1337, Z104473532, InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H, 208-173-6
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 CCCO)C))O
Heavy Atom Count 6.0
Classyfire Class Organooxygen compounds
Description 2,3-Butanediol is one of the constitutional isomers of butanediol. The 2R,3R stereoisomer of 2,3-butanediol is produced by a variety of microorganisms, in a process known as butanediol fermentation. It is found in cocoa butter and in the roots of Ruta graveolens.
Classyfire Subclass Alcohols and polyols
Isotope Atom Count 0.0
Molecular Complexity 30.5
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Enzyme Uniprot Id Q9BQB6
Iupac Name butane-2,3-diol
Prediction Hob 1.0
Class Alcohols and polyols
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp -0.9
Superclass Organooxygen compounds
Subclass Polyols
Gsk 4 400 Rule True
Molecular Formula C4H10O2
Prediction Swissadme 0.0
Inchi Key OWBTYPJTUOEWEK-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs 0.782
Rotatable Bond Count 1.0
State Solid
Logd -0.705
Synonyms 2,3-Butandiol, 2,3-Butanodiol, 2,3-Butylene glycol, 2,3-Dihydroxybutane, Butane-2,3-diol, D-2,3-Butane diol, Dimethylene glycol, Dimethylethylene glycol, DL-2,3-Butanediol, Pseudobutylene glycol, Sym-dimethylethylene glycol, 2, 3-butanediol, 2,3-butanediol, butane-2,3-diol
Substituent Name Secondary alcohol, 1,2-diol, Hydrocarbon derivative, Aliphatic acyclic compound
Esol Class Highly soluble
Functional Groups CO
Compound Name 2,3-Butanediol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
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 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol 0.2468436000000001
Inchi InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
Smiles CC(C(C)O)O
Nring 0.0
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_IN to/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075
  • 9. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643687
  • 10. Outgoing r'ship FOUND_IN to/from Cocos Nucifera (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517
  • 12. Outgoing r'ship FOUND_IN to/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517
  • 13. Outgoing r'ship FOUND_IN to/from Cucumis Melo (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698495
  • 14. Outgoing r'ship FOUND_IN to/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100603
  • 15. Outgoing r'ship FOUND_IN to/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205
  • 16. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172362300
  • 17. Outgoing r'ship FOUND_IN to/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Maclura Pomifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1763
  • 20. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1185471
  • 21. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2035
  • 22. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1269
  • 24. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700415
  • 25. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Reference:ISBN:9788172362140
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