Home > Compound List > Compound details
6290-03-5 molecular structure
click picture or here to close

(3R)-butane-1,3-diol

ChemBase ID: 79732
Molecular Formular: C4H10O2
Molecular Mass: 90.121
Monoisotopic Mass: 90.06807956
SMILES and InChIs

SMILES:
O[C@@H](CCO)C
Canonical SMILES:
OCC[C@H](O)C
InChI:
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
InChIKey:
PUPZLCDOIYMWBV-SCSAIBSYSA-N

Cite this record

CBID:79732 http://www.chembase.cn/molecule-79732.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-butane-1,3-diol
IUPAC Traditional name
(R)-butane-1,3-diol
Synonyms
(3R)-(-)-1,3-Dihydroxybutane
(3R)-(-)-Butane-1,3-diol
(R)-(-)-1,3-Butanediol
(R)-(-)-1,3-Butylene glycol
(R)-Butane-1,3-diol
(R)-(-)-1,3-丁二醇
CAS Number
6290-03-5
EC Number
228-532-0
MDL Number
MFCD00064277
Beilstein Number
1718944
PubChem SID
162044495
24854257
PubChem CID
637497

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.413883  H Acceptors
H Donor LogD (pH = 5.5) -0.7321443 
LogD (pH = 7.4) -0.7321443  Log P -0.7321443 
Molar Refractivity 23.8378 cm3 Polarizability 9.358869 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
107-110 °C/23 mmHg(lit.) expand Show data source
108-109°C/23mm expand Show data source
203-204°C expand Show data source
Flash Point
108 °C expand Show data source
121°C(249°F) expand Show data source
226.4 °F expand Show data source
Auto Ignition Point
741 °F expand Show data source
Density
1.005 expand Show data source
1.005 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.44 expand Show data source
1.4400 expand Show data source
Vapor Pressure
0.06 mmHg ( 20 °C) expand Show data source
Vapor Density
3.1 (vs air) expand Show data source
Optical Rotation
[α]21/D -31.0°, c = 1 in ethanol expand Show data source
-30 (neat) expand Show data source
Storage Warning
Hygroscopic expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 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
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
98% expand Show data source
Optical Purity
ee: 98% (GLC) expand Show data source
Linear Formula
CH3CH(OH)CH2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 237612 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle