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79-29-8 molecular structure
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79-29-8 molecular structure
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2,3-dimethylbutane

ChemBase ID: 107514
Molecular Formular: C6H14
Molecular Mass: 86.17536
Monoisotopic Mass: 86.10955045
SMILES and InChIs

SMILES:
 CC(C)C(C)C
Canonical SMILES:
 CC(C(C)C)C
InChI:
 InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3
InChIKey:
 ZFFMLCVRJBZUDZ-UHFFFAOYSA-N

Cite this record

CBID:107514 http://www.chembase.cn/molecule-107514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethylbutane
IUPAC Traditional name
2,3-dimethylbutane
Synonyms
2,3-Dimethylbutane
DIISOPROPYL
Diisopropyl
2,3-Dimethylbutane
二异丙基
2,3-二甲基丁烷
CAS Number
79-29-8
EC Number
201-193-6
MDL Number
MFCD00008925
Beilstein Number
1730737
PubChem SID
24864706
24893466
24864705
162094587
PubChem CID
6589
Chemspider ID
6340
MeSH Name
2,3-dimethylbutane
Wikipedia Title
2,3-Dimethylbutane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich D151602 external link Add to cart 39770 external link Add to cart 39760 external link Add to cart
MP Biomedicals 05204035 external link Add to cart
Alfa Aesar B22223 external link Add to cart
Wikipedia 2,3-Dimethylbutane external link
PubChem 6589 external link
Data Source Data ID Price
Sigma Aldrich
D151602 external link Add to cart Please log in.
39770 external link Add to cart Please log in.
39760 external link Add to cart Please log in.
MP Biomedicals
05204035 external link Add to cart Please log in.
Alfa Aesar
B22223 external link Add to cart Please log in.
Data Source Data ID
Wikipedia 2,3-Dimethylbutane external link
PubChem 6589 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 2.8160388  LogD (pH = 7.4) 2.8160388 
Log P 2.8160388  Molar Refractivity 29.3034 cm3
Polarizability 11.829248 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 1  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Colorless liquid expand Show data source
Melting Point
-128°C expand Show data source
-129 °C(lit.) expand Show data source
-129°C expand Show data source
-136.15 - -124.15°C (137 - 149 K) expand Show data source
Boiling Point
57-59°C expand Show data source
58 °C(lit.) expand Show data source
58.0°C expand Show data source
58.25 - 57.85°C (331.4 - 331 K) expand Show data source
Flash Point
-20.2 °F expand Show data source
-29 °C expand Show data source
-29°C(-20°F) expand Show data source
Auto Ignition Point
420 °C expand Show data source
788 °F expand Show data source
Density
0.6616 g/ml expand Show data source
0.662 expand Show data source
0.662 g/mL at 25 °C(lit.) expand Show data source
662 mg mL-1 expand Show data source
Refractive Index
1.375 expand Show data source
n20/D 1.375 expand Show data source
n20/D 1.375(lit.) expand Show data source
Vapor Pressure
26.1 kPa (at 21.1 °C) expand Show data source
7.41 psi ( 37.7 °C) expand Show data source
Vapor Density
3 (vs air) expand Show data source
Henry Constant
7.6 nmol Pa-1 kg-1 expand Show data source
Odor
Odorless expand Show data source
Heat Capacity
189.02 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-4.1558–-4.1540 MJ mol-1 expand Show data source
Std enthalpy of formation
-208.0–-206.0 kJ mol-1 expand Show data source
Std molar entropy
278.85 J K-1 mol-1 expand Show data source
RTECS
EJ9350000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2457 expand Show data source
UN2457 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-38-51/53-65-67 expand Show data source
11-65 expand Show data source
R:11 expand Show data source
R11, R38, R65, R67, R51/53 expand Show data source
Safety Statements
16-23-33-62 expand Show data source
9-16-29-33-61-62 expand Show data source
S:9-16-29 expand Show data source
S2, S16, S29, S33 expand Show data source
TSCA Listed
是 expand Show data source
EU Index
601-007-00-7 expand Show data source
GHS Pictograms
GHS environment expand Show data source
GHS exclamation mark expand Show data source
GHS flame expand Show data source
GHS health hazard expand Show data source
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
DANGER expand Show data source
Danger expand Show data source
Explode Limits
~7.7 % expand Show data source
1.2–7.7% expand Show data source
GHS Hazard statements
225, 304, 315, 336, 411 expand Show data source
H225-H304 expand Show data source
H225-H304-H315-H336-H411 expand Show data source
GHS Precautionary statements
210, 261, 273, 301+310, 331 expand Show data source
P210-P241-P301+P310-P303+P361+P353-P405-P501A expand Show data source
P210-P261-P273-P301 + P310-P331 expand Show data source
P210-P301 + P310-P331 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 2457 3/PG 2 expand Show data source
Purity
≥97.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
(CH3)2CHCH(CH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204035 external link
MP Biomedicals Rare Chemical collection
Wikipedia.org - 2,3-Dimethylbutane external link
Sigma Aldrich - D151602 external link
Packaging
100, 500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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