Ketcher 06061915062D 1   1.00000     0.00000     0

  7  6  0     1  0            999 V2000
    3.7321    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  5  1  0     0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
M  END
> <ID>
CHEBI:143848

> <NAME>
3-methylhexane

> <DEFINITION>
An alkane that is hexane substituted by a methyl group at position 3.

> <STAR>
3

> <SYNONYM>
2-ethylpentane

> <IUPAC_NAME>
3-methylhexane

> <FORMULA>
C7H16

> <MASS>
100.205

> <MONOISOTOPIC_MASS>
100.12520

> <CHARGE>
0

> <SMILES>
C(CCC)(CC)C

> <INCHI>
InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3

> <INCHIKEY>
VLJXXKKOSFGPHI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
589-34-4

> <CHEMIDPLUS>
589-34-4

> <KNAPSACK_ACCESSION>
C00050708

> <NIST_CHEMISTRY_WEBBOOK>
589-34-4

> <WIKIPEDIA_ACCESSION>
3-Methylhexane

> <AGRICOLA_CITATION>
IND605432606

> <PUBMED_CITATION>
25500329; 25523187; 26646671; 30912423

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