Compound: 1,4-BUTANEDIOL
SMILES: OCCCCO
InChIKey: WERYXYBDKMZEQL-UHFFFAOYSA-N
Synonyms: 1,4-BUTANEDIOL, Butane-1,4-diol, 110-63-4, Tetramethylene glycol, 1,4-Butylene glycol, 1,4-Dihydroxybutane, 1,4-Tetramethylene glycol, Sucol B, Tetramethylene 1,4-diol, DIOL 14B, 1,4-BD, Agrisynth B1D, 7XOO2LE6G3, DTXSID2024666, NSC-406696, DTXCID804666, CHEBI:41189, RefChem:6711, 203-786-5, 615-930-8, HO(CH2)4OH, MFCD00002968, NSC 406696, HOCH2CH2CH2CH2OH, 1,4-butane-d8-diol, BDO, BU1, CAS-110-63-4, CCRIS 5984, HSDB 1112, EINECS 203-786-5, UNII-7XOO2LE6G3, BRN 1633445, AI3-07553, 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 butylene glycol, 28324-25-6, GlyTouCan:G90268HK, 1,4-BUTANDIOLE, 1,4-Butanediol, 99%, EC 203-786-5, WLN: Q4Q, SCHEMBL15086, SCHEMBL37466, 4-01-00-02515 (Beilstein Handbook Reference), MLS001061198, SCHEMBL147812, SCHEMBL274098, SCHEMBL450190, CHEMBL171623, SCHEMBL2474818, SCHEMBL2547242, 1,4-BUTANEDIOL [MI], SCHEMBL28090371, 1,4-BUTANEDIOL [HSDB], HMS3039N12, G90268HK, 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%, MSK001746-1000A, 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, 1,4-Butanediol Solution in Acetonitrile, 1000ug/mL, F0001-0222, InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H
Theoretical properties:
molecular_formula: C4H10O2
molecular_weight: 90.12 g/mol
exact_mass: 90.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 6
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless, oily liquid
color: Colorless, oily liquid
odor: Almost odorless
boiling_point: 446 °F at 760 mmHg (NTP, 1992)
melting_point: 61 °F (NTP, 1992)
density: 1.017 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: greater than or equal to 100 mg/mL at 73 °F (NTP, 1992)
flash_point: 247 °F (NTP, 1992)
vapor_pressure: less than 1 mmHg at 100 °F (NTP, 1992)
Descriptions:
pubchem: Butane-1,4-diol is a butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16C) with a high boiling point (230C), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF). It has a role as a protic solvent, a prodrug and a neurotoxin. It is a glycol and a butanediol.
chebi: A butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16°C) with a high boiling point (230°C), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF).
chembl: 1,4-BUTANEDIOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,4-Butanediol, also called butane-1,4-diol (other names include 1,4-B, BD, dose, BDO, and 1,4-BD), is a primary alcohol and an organic compound with the formula HOCH2CH2CH2CH2OH. It is a colorless viscous liquid first synthesized in 1890 via acidic hydrolysis of N,N'-dinitro-1,4-butanediamine by Dutch chemist Pieter Johannes Dekkers, who called it "tetramethylene glycol".