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565-59-3 molecular structure
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2,3-dimethylpentane

ChemBase ID: 109990
Molecular Formular: C7H16
Molecular Mass: 100.20194
Monoisotopic Mass: 100.12520051
SMILES and InChIs

SMILES:
CCC(C)C(C)C
Canonical SMILES:
CCC(C(C)C)C
InChI:
InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3
InChIKey:
WGECXQBGLLYSFP-UHFFFAOYSA-N

Cite this record

CBID:109990 http://www.chembase.cn/molecule-109990.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethylpentane
IUPAC Traditional name
2,3-dimethylpentane
Synonyms
2,3-Dimethylpentane
2,3-DIMETHYLPENTANE
2,3-二甲基戊烷
CAS Number
565-59-3
EC Number
209-280-0
MDL Number
MFCD00009337
Beilstein Number
1718734
PubChem SID
24865708
24893524
162095381
PubChem CID
11260

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2606075  LogD (pH = 7.4) 3.2606075 
Log P 3.2606075  Molar Refractivity 33.9044 cm3
Polarizability 13.67605 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)
Apperance
Liquid expand Show data source
Melting Point
-135°C expand Show data source
Boiling Point
89-90 °C(lit.) expand Show data source
89-90°C expand Show data source
90°C expand Show data source
Flash Point
19.4 °F expand Show data source
-6°C(21°F) expand Show data source
-7 °C expand Show data source
Auto Ignition Point
639 °F expand Show data source
Density
0.690 expand Show data source
0.695 g/mL at 25 °C(lit.) expand Show data source
0.699 g/ml expand Show data source
Refractive Index
1.3920 expand Show data source
n20/D 1.392 expand Show data source
n20/D 1.392(lit.) expand Show data source
Vapor Pressure
2.35 psi ( 37.7 °C) expand Show data source
Vapor Density
3.45 (vs air) expand Show data source
RTECS
SA0428000 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
3295 expand Show data source
UN1206 expand Show data source
MSDS Link
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
11-38-50/53-65-67 expand Show data source
R:11-38-50/53-65-67 expand Show data source
Safety Statements
9-16-29-33-60-61-62 expand Show data source
9-61 expand Show data source
S:9-16-29-33-60-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
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
Explode Limits
~7 % expand Show data source
GHS Hazard statements
H225-H304-H315-H336-H400 expand Show data source
H225-H304-H400-H410-H315-H336 expand Show data source
GHS Precautionary statements
P210-P241-P301+P310-P303+P361+P353-P405-P501A expand Show data source
P210-P261-P273-P301 + P310-P331 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3295 3/PG 2 expand Show data source
Purity
≥99% expand Show data source
≥99.0% (GC) expand Show data source
97% expand Show data source
Grade
analytical standard 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
C2H5CH(CH3)CH(CH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213295 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D173207 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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