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13183-67-0 molecular structure
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(1,1,1,4,4,4-2H6)butane

ChemBase ID: 148846
Molecular Formular: C4H10
Molecular Mass: 58.1222
Monoisotopic Mass: 58.07825032
SMILES and InChIs

SMILES:
CCCC
Canonical SMILES:
CCCC
InChI:
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
InChIKey:
IJDNQMDRQITEOD-UHFFFAOYSA-N

Cite this record

CBID:148846 http://www.chembase.cn/molecule-148846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,1,1,4,4,4-2H6)butane
IUPAC Traditional name
(1,1,1,4,4,4-2H6)butane
Synonyms
Butane-1,1,1,4,4,4-d6
丁烷-1,1,1,4,4,4-d6
CAS Number
13183-67-0
MDL Number
MFCD00190392
PubChem SID
162243019
24872386
PubChem CID
16213390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
488305 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2420006  LogD (pH = 7.4) 2.2420006 
Log P 2.2420006  Molar Refractivity 20.2062 cm3
Polarizability 8.135983 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-138 °C(lit.) expand Show data source
Boiling Point
-0.5 °C(lit.) expand Show data source
Vapor Pressure
51.6 psi ( 37.7 °C) expand Show data source
Vapor Density
2.11 (vs air) expand Show data source
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Highly flammable Highly flammable (F+) expand Show data source
UN Number
1011 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
2.1 expand Show data source
Risk Statements
12 expand Show data source
Safety Statements
16 expand Show data source
GHS Pictograms
GHS04 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H280 expand Show data source
GHS Precautionary statements
P410 + P403 expand Show data source
RID/ADR
UN 1011 2.1 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Linear Formula
CD3CH2CH2CD3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 488305 external link
Packaging
500 mL in steel cylinder
Lecture bottle with brass CGA 110/180 valve
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.
Recommended products
Control valve Z146943 (brass, 1/4" hose outlet) or Z187224 (SS, 1/4" compression fitting outlet)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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