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3068-00-6 molecular structure
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butane-1,2,4-triol

ChemBase ID: 125091
Molecular Formular: C4H10O3
Molecular Mass: 106.1204
Monoisotopic Mass: 106.06299418
SMILES and InChIs

SMILES:
OCCC(O)CO
Canonical SMILES:
OCCC(CO)O
InChI:
InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2
InChIKey:
ARXKVVRQIIOZGF-UHFFFAOYSA-N

Cite this record

CBID:125091 http://www.chembase.cn/molecule-125091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butane-1,2,4-triol
IUPAC Traditional name
1,2,4-butanetriol
Synonyms
1,2,4-Butanetriol
1,2,4-Trihydroxybutane
Triol 124
2-Deoxyerthritol
1,2,4-Butanetriol
(±)-1,2,4-Butanetriol
1,2,4-Butanetriol
(±)-1,2,4-丁三醇
1,2,4-丁三醇
CAS Number
3068-00-6
EC Number
221-323-5
MDL Number
MFCD00002929
Beilstein Number
1733456
PubChem SID
24892079
24851433
162219441
PubChem CID
18302
Chemspider ID
17287
Wikipedia Title
1,2,4-Butanetriol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.210914  H Acceptors
H Donor LogD (pH = 5.5) -1.7790543 
LogD (pH = 7.4) -1.7790544  Log P -1.7790543 
Molar Refractivity 25.3815 cm3 Polarizability 10.040576 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-20°C expand Show data source
Boiling Point
190-191 °C/18 mmHg(lit.) expand Show data source
190–191 °C (18 torr) expand Show data source
190-191°C/18mm expand Show data source
Flash Point
112 °C expand Show data source
188 °C expand Show data source
188°C(370°F) expand Show data source
370.4 °F expand Show data source
Density
1.182 expand Show data source
1.19 expand Show data source
1.19 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4750 expand Show data source
n20/D 1.473 expand Show data source
n20/D 1.473(lit.) expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
EK7176000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
R36 expand Show data source
Safety Statements
26-36 expand Show data source
S24/25 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
NFPA704
NFPA 704 diagram
1
2
0
expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥90% (GC) expand Show data source
95% expand Show data source
96% expand Show data source
Grade
technical expand Show data source
Linear Formula
HOCH2CH2CH(OH)CH2OH expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 19040 external link
Packaging
25, 100 mL in glass bottle
Sigma Aldrich - B85803 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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