-OEChem-11021115573D

  9  8  0     0  0  0  0  0  0999 V2000
    4.8253    8.2883    0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    5.6446    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    4.1148   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460    6.1742   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    3.5852    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255    7.6810    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    2.0553   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.5258    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
839974

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20031905

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Caprylaldehyde
1-Octaldehyde
1-Octanal
1-Octylaldehyde
124-13-0
ALDEHIDO C-8
Aldehyde C8
Caprylaldehyde
Caprylic aldehyde
InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H
n-Octaldehyde
n-Octyl Aldehyde
n-octanal
octanal

> <PUBCHEM_GENERIC_REGISTRY_NAME>
124-13-0

> <PUBCHEM_XREF_EXT_ID>
20031905

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20031905

> <PUBCHEM_CID_ASSOCIATIONS>
454  1

> <PUBCHEM_CONFORMER_ID>
000CD12600030001

> <PUBCHEM_COORDINATE_TYPE>
2
3
4

$$$$