Results for:
PubChem ID: 8064

Butane-1,4-diol

Mass-Spectra

Compound Details

Synonymous names
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
BRN 1633445
1,4 butylene glycol
DTXSID2024666
CHEBI:41189
AI3-07553
MFCD00002968
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-BUTANDIOLE
1,4-Butanediol, 99%
WLN: Q4Q
MLS001061198
CHEMBL171623
1,4-BUTANEDIOL [MI]
1,4-BUTANEDIOL [HSDB]
1,4-BUTANEDIOL [INCI]
HMS3039N12
Tox21_202245
Tox21_303040
NSC406696
STL283940
AKOS000118735
1,4-Butanediol, for synthesis, 98%
CS-W016669
DB01955
MCULE-2010022287
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
J-503971
J-512798
F0001-0222
InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H
732189-03-6
Microorganism:

Yes

IUPAC namebutane-1,4-diol
SMILESC(CCO)CO
InchiInChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
FormulaC4H10O2
PubChem ID8064
Molweight90.12
LogP-0.8
Atoms6
Bonds3
H-bond Acceptor2
H-bond Donor2
Chemical Classificationalcohols diols
CHEBI-ID41189
Supernatural-IDSN0408263

mVOC Specific Details

Boiling Point
DegreeReference
229.5 °C peer reviewed
Volatilization
The Henry's Law constant for 1,4-butanediol is estimated as 1.3X10-9 atm-cu m/mole(SRC) derived from its vapor pressure, 0.0105 mm Hg(1), and assigned value for water solubility, 1X10+6 mg/L (miscible)(2). This Henry's Law constant indicates that 1,4-butanediol is expected to be essentially nonvolatile from water surfaces(3). 1,4-Butanediol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is unlikely to occur(SRC). 1,4-Butanediol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. Version 5. College of Pharmacy, University of Arizona - Tucson, AZ PC Version (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of 1,4-butanediol is estimated as 8.4(SRC), using a log Kow of -0.84(1)and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1,4-butanediol is expected to have very high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p.10 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc p. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.0105 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusNANAFitzgerald et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusLBSPME/GC-MSno