Results for:
PubChem ID: 7896

Butane-1,3-diol

Mass-Spectra

Compound Details

Synonymous names
1,3-BUTANEDIOL
Butane-1,3-diol
107-88-0
1,3-Butylene glycol
Butylene glycol
1,3-Dihydroxybutane
Methyltrimethylene glycol
1,3 Butylene glycol
1,3-Butandiol
(+/-)-1,3-Butanediol
beta-Butylene glycol
(RS)-1,3-Butandiol
1-Methyl-1,3-propanediol
1,3-Butylenglykol
Caswell No. 128GG
1,3-Butanodiol
HSDB 153
.beta.-Butylene glycol
NSC 402145
NSC-402145
(R)-1,3-butanediol
UNII-3XUS85K0RA
BD
EINECS 203-529-7
3XUS85K0RA
BRN 1731276
DTXSID8026773
CHEBI:52683
AI3-11077
BUTANEDIOL,1,3-
DTXCID306773
NSC6966
EC 203-529-7
0-01-00-00477 (Beilstein Handbook Reference)
NSC402145
BUTYLENE GLYCOL (II)
BUTYLENE GLYCOL [II]
BUTANE-1,3-DIOL (USP-RS)
BUTANE-1,3-DIOL [USP-RS]
1,3-Butandiol [German]
1,3-butane diol
CAS-107-88-0
1,3-Butylenglykol [German]
1,3-Butanediol, (R)-
1,3-Butanediol, (S)-
(S)-(+)-1,3-Butylene Glycol
MFCD00064278
( inverted exclamation markA)-1,3-Butanediol
b-Butylene glycol
Herbal Moxibustion
1.3-butanediol
1,3 -butanediol
Butylene Glycol (Butane-1,3-diol)
MFCD00004554
DL-1,3-butanediol
Chinese medicine patch
R-butane-1,3-diol
Butylene glycol (NF)
(S)-(+)-butanediol
racemic 1,3-butanediol
BUTANEDIOL,3-
1,3-butanediol, DL-
(RS)-1,3-Butanediol
Natural Oriental Herb Care
1,3-Butanediol 100 microg/mL in Acetonitrile
(+/-) 1,3 butandiol
(+/-)-1,3-butandiol
BUTYLENE GLYCOL [INCI]
(.+/-.)-1,3-Butanediol
CHEMBL3186475
WLN: QY1 & 2Q
(S)-(+)-1,3-butane diol
1,3-BUTANEDIOL [HSDB]
acmeros Lubricant X0026F3541
1,3-BUTANDIOL [WHO-DD]
ShiZhenTaiYiTang Moxibustion Patch
LingLongJiuHuo Linglong Moxibustion
QIZHOUGUAI Chinese medicine patch
1,3-Butanediol, (.+/-.)-
1,3-BUTYLENE GLYCOL [MI]
NSC-6966
1,3-BUTYLENE GLYCOL [FCC]
Tox21_202408
Tox21_300085
1,3 BUTYLENE GLYCOL [FHFI]
BBL037424
HY-77490A
STL483070
AKOS000119043
DB14110
MCULE-1694239851
SB44648
SB44659
SB83779
1,3 BUTYLENE GLYCOL, (+/-)
NCGC00247900-01
NCGC00247900-02
NCGC00253944-01
NCGC00259957-01
SY049450
SY051259
1,3 BUTYLENE GLYCOL, (+/-)-
3CE SUPER SLIM PEN EYE LINER BLACK
3CE SUPER SLIM PEN EYE LINER BROWN
DB-000434
DB-011642
(+/-)-1,3-Butanediol, analytical standard
B0679
B3770
CS-0115644
NS00008159
EN300-19320
(+/-)-1,3-Butanediol, anhydrous, >=99%
C20335
D10695
F82621
3CE SUPER SLIM PEN EYE LINER LIGHT BROWN
Q161496
(+/-)-1,3-Butanediol, ReagentPlus(R), 99.5%
3CE SUPER SLIM PEN EYE LINER BURGUNDY BROWN
J-002028
(+/-)-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
LingLongJiuHuo Linglong Moxibustion Wormwood Moxibustion Patch
Butane-1,3-diol, United States Pharmacopeia (USP) Reference Standard
55251-78-0
Microorganism:

No

IUPAC namebutane-1,3-diol
SMILESCC(CCO)O
InchiInChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
FormulaC4H10O2
PubChem ID7896
Molweight90.12
LogP-0.4
Atoms6
Bonds2
H-bond Acceptor2
H-bond Donor2
Chemical Classificationalcohols diols glycols
CHEBI-ID52683
Supernatural-IDSN0295624

mVOC Specific Details

Boiling Point
DegreeReference
207.5 °C peer reviewed
Volatilization
The Henry's Law constant for 1,3-butanediol is estimated as 2.4X10-9 atm-cu m/mole(SRC) derived from its vapor pressure, 0.02 mm Hg(1), and assigned value for water solubility, 1X10+6 mg/L (miscible)(2). This Henry's Law constant indicates that 1,3-butanediol is expected to be essentially nonvolatile from water and moist soil surfaces(3). 1,3-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) Riddick JA et al; Techniques of Chemistry 4th ed, Volume II Organic Solvents. New York, NY: John Wiley and Sons (1985) (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
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1,3-butanediol can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,3-butanediol is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 10, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.02 mm Hg at 20 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no