Marvin  06150613062D          

  5  4  0  0  0  0            999 V2000
   -1.4289   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <ID>
CHEBI:37830

> <NAME>
pentane

> <DEFINITION>
A straight chain alkane consisting of 5 carbon atoms.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43771; CHEBI:25888; CHEBI:25889

> <SYNONYM>
R-601; PENTANE; Pentan; n-pentane; CH3-[CH2]3-CH3

> <IUPAC_NAME>
pentane

> <FORMULA>
C5H12

> <MASS>
72.14878

> <MONOISOTOPIC_MASS>
72.09390

> <CHARGE>
0

> <SMILES>
CCCCC

> <INCHI>
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3

> <INCHIKEY>
OFBQJSOFQDEBGM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
969132

> <CAS_REGISTRY_NUMBER>
109-66-0

> <GMELIN_REGISTRY_NUMBER>
1766

> <CHEMIDPLUS>
109-66-0

> <NIST_CHEMISTRY_WEBBOOK>
109-66-0

> <PDBECHEM_ACCESSION>
LNK

> <WIKIPEDIA_ACCESSION>
Pentane

> <PUBMED_CITATION>
14664856; 24284369; 24702114

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