Compound: 1,3-BUTANEDIOL
SMILES: OC(CCO)C
InChIKey: PUPZLCDOIYMWBV-UHFFFAOYSA-N
Synonyms: 1,3-BUTANEDIOL, Butane-1,3-diol, 107-88-0, 1,3-Butylene glycol, Butylene glycol, 1,3-Dihydroxybutane, beta-Butylene glycol, Methyltrimethylene glycol, 1-Methyl-1,3-propanediol, 1,3 Butylene glycol, 1,3-Butandiol, (RS)-1,3-Butandiol, 1,3-Butylenglykol, Caswell No. 128GG, NSC-402145, DTXSID8026773, 3XUS85K0RA, BRN 1731276, AI3-11077, DTXCID306773, CHEBI:52683, NSC402145, Herbal Moxibustion, Chinese medicine patch, MUMMY MASK, RefChem:54584, 3% Hyaluronic Acid Serum, Natural Oriental Herb Care, Srripo Biotin Hair Treatment, acmeros Lubricant X0026F3541, ShiZhenTaiYiTang Moxibustion Patch, LingLongJiuHuo Linglong Moxibustion, QIZHOUGUAI Chinese medicine patch, VSHELL Hair Treatment Biotin Conditioner, 3CE SUPER SLIM PEN EYE LINER BLACK, 3CE SUPER SLIM PEN EYE LINER BROWN, Water-based Personal Lubricant, ACVIOO 001, 3CE SUPER SLIM PEN EYE LINER LIGHT BROWN, 3CE SUPER SLIM PEN EYE LINER BURGUNDY BROWN, LingLongJiuHuo Linglong Moxibustion Wormwood Moxibustion Patch, 203-529-7, (+/-)-1,3-Butanediol, 1,3-Butanodiol, .beta.-Butylene glycol, BD, MFCD00004554, NSC 402145, ( inverted exclamation markA)-1,3-Butanediol, BUTANEDIOL,1,3-, NSC6966, 1,3-Butandiol [German], 1,3-butane diol, 55251-78-0, CAS-107-88-0, 1,3-Butylenglykol [German], HSDB 153, 1,3-Butanediol, (R)-, 1,3-Butanediol, (S)-, EINECS 203-529-7, UNII-3XUS85K0RA, (S)-(+)-1,3-Butylene Glycol, b-Butylene glycol, 1.3-butanediol, 1,3 -butanediol, utane-1,3-diol, Butylene Glycol (Butane-1,3-diol), DL-1,3-butanediol, R-butane-1,3-diol, Butylene glycol (NF), racemic 1,3-butanediol, BUTANEDIOL,3-, 1,3-butanediol, DL-, (RS)-1,3-Butanediol, GlyTouCan:G07075BD, 1,3-Butanediol 100 microg/mL in Acetonitrile, EC 203-529-7, SCHEMBL8176, (+/-) 1,3 butandiol, (+/-)-1,3-butandiol, 1,3-Butanediol (Standard), SCHEMBL19355, SCHEMBL94448, BUTYLENE GLYCOL [II], 0-01-00-00477 (Beilstein Handbook Reference), SCHEMBL331940, SCHEMBL739193, orb1298236, orb3139093, SCHEMBL1044624, SCHEMBL1547914, SCHEMBL1749188, SCHEMBL2688282, SCHEMBL8023169, (.+/-.)-1,3-Butanediol, CHEMBL3186475, WLN: QY1 & 2Q, (S)-(+)-1,3-butane diol, 1,3-BUTANEDIOL [HSDB], 1,3-BUTANDIOL [WHO-DD], HY-77490AR, 1,3-Butanediol, (.+/-.)-, 1,3-BUTYLENE GLYCOL [MI], G07075BD, NSC-6966, 1,3-BUTYLENE GLYCOL [FCC], Tox21_202408, Tox21_300085, 1,3 BUTYLENE GLYCOL [FHFI], BBL037424, BUTANE-1,3-DIOL [USP-RS], EBC-26036, HY-77490A, STL483070, AKOS000119043, DB14110, FB31081, MSK002151-100M, SB44648, SB44659, SB83779, NCGC00247900-01, NCGC00247900-02, NCGC00253944-01, NCGC00259957-01, SY009940, 1,3 BUTYLENE GLYCOL, (+/-)-, DB-000434, DB-011642, (+/-)-1,3-Butanediol, analytical standard, B0679, B3770, CS-0115644, NS00008159, ( inverted exclamation mark_)-1,3-Butanediol, EN300-19320, (+/-)-1,3-Butanediol, anhydrous, >=99%, C20335, D10695, F82621, 1,3-Butanediol Solution in Methanol, 100ug/mL, F099380, Q161496, (+/-)-1,3-Butanediol, ReagentPlus(R), 99.5%, (+/-)-1,3-Butanediol, ReagentPlus(R), >=99.0%, (+/-)-1,3-Butanediol, SAJ first grade, >=98.0%, (+/-)-1,3-Butanediol, Vetec(TM) reagent grade, 98%, F8880-3340, Butane-1,3-diol, United States Pharmacopeia (USP) Reference Standard
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: 2
heavy_atom_count: 6
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Viscous liquid
color: Viscous liquid
odor: Practically odorless
boiling_point: 207.5 °C
melting_point: < -50 °C
density: 1.0053 g/cu cm at 20 °C
solubility: Miscible with water
flash_point: 121 °C
vapor_pressure: 0.02 [mmHg]
Descriptions:
pubchem: Butane-1,3-diol is a butanediol compound having two hydroxy groups in the 1- and 3-positions. It is a glycol and a butanediol.
chebi: A butanediol compound having two hydroxy groups in the 1- and 3-positions.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,3-Butanediol is an  organic compound with the formula CH3CH(OH)CH2CH2OH, not to be confused with 1,4 Butanediol. With two alcohol functional groups, the molecule is classified as a diol. The compound without the R (or D) designation is racemic, which is what has been used in most studies before 2023. The compound is a colorless, bittersweet, water-soluble liquid. It is one of four common structural isomers of butanediol. It is used in grape flavoring, and as a precursor to some antibiotics.