Home > Compound List > Compound details
74829-49-5 molecular structure
click picture or here to close

(2H8)butane-1,4-diol

ChemBase ID: 146026
Molecular Formular: C4H10O2
Molecular Mass: 90.121
Monoisotopic Mass: 90.06807956
SMILES and InChIs

SMILES:
C(CCO)CO
Canonical SMILES:
OCCCCO
InChI:
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
InChIKey:
WERYXYBDKMZEQL-UHFFFAOYSA-N

Cite this record

CBID:146026 http://www.chembase.cn/molecule-146026.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H8)butane-1,4-diol
IUPAC Traditional name
(2H8)butane-1,4-diol
Synonyms
Butane-d8-diol
1,4-Butanediol-1,1,2,2,3,3,4,4-d8
1,4-二羟基丁烷-d8
1,4-丁二醇-1,1,2,2,3,3,4,4-d8
CAS Number
74829-49-5
MDL Number
MFCD00002970
PubChem SID
24856336
162240226
PubChem CID
16211763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
269565 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.669728  H Acceptors
H Donor LogD (pH = 5.5) -0.63135666 
LogD (pH = 7.4) -0.63135666  Log P -0.63135666 
Molar Refractivity 24.0636 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)
Melting Point
16 °C(lit.) expand Show data source
Boiling Point
230 °C(lit.) expand Show data source
Flash Point
134 °C expand Show data source
273.2 °F expand Show data source
Density
1.108 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.4427(lit.) expand Show data source
Mass Shift
M+8 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-67 expand Show data source
Safety Statements
23-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H336 expand Show data source
GHS Precautionary statements
P261 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 98.01 by atom % calculation expand Show data source
Linear Formula
HOCD2(CD2)2CD2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 269565 external link
Packaging
1 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

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