Home Other Building Blocks 2,2-Dimethylpentane

2,2-Dimethylpentane

CAS No.:
590-35-2
Catalog Number:
AG003FBS
Molecular Formula:
C7H16
Molecular Weight:
100.2019
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Product Description
Catalog Number:
AG003FBS
Chemical Name:
2,2-Dimethylpentane
CAS Number:
590-35-2
Molecular Formula:
C7H16
Molecular Weight:
100.2019
MDL Number:
MFCD00009404
IUPAC Name:
2,2-dimethylpentane
InChI:
InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3
InChI Key:
CXOWYJMDMMMMJO-UHFFFAOYSA-N
SMILES:
CCCC(C)(C)C
EC Number:
209-680-5
UNII:
M82T90QEVX
Properties
Complexity:
38.5  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
100.125g/mol
Formal Charge:
0
Heavy Atom Count:
7  
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
100.205g/mol
Monoisotopic Mass:
100.125g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6  
Literature
Title Journal
Benchmark thermochemistry of the C(n)H(2n+2) alkane isomers (n = 2-8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria. The journal of physical chemistry. A 20090723
Properties