Marvin  05270811492D          

 10 10  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0023   -1.6505    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7110   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <ID>
CHEBI:50035

> <NAME>
alpha-phellandrene

> <DEFINITION>
One of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. α-phellandrene, where one of them is exocyclic).

> <STAR>
3

> <SYNONYM>
menthadiene; dihydro-p-cymene; alpha-Phellandren; alpha-fellandrene; 5-isopropyl-2-methylcyclohexa-1,3-diene; 5-isopropyl-2-methyl-1,3-cyclohexadiene; 4-isopropyl-1-methyl-1,5-cyclohexadiene; 2-methyl-5-isopropyl-1,3-cyclohexadiene; 2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene; 1-methyl-4-isopropyl-1,5-cyclohexadiene; 1-isopropyl-4-methyl-2,4-cyclohexadiene

> <IUPAC_NAME>
p-mentha-1,5-diene; 2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene

> <FORMULA>
C10H16

> <MASS>
136.23404

> <MONOISOTOPIC_MASS>
136.12520

> <CHARGE>
0

> <SMILES>
CC(C)C1CC=C(C)C=C1

> <INCHI>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3

> <INCHIKEY>
OGLDWXZKYODSOB-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1280394

> <CAS_REGISTRY_NUMBER>
99-83-2

> <REAXYS_REGISTRY_NUMBER>
1280394

> <CHEMIDPLUS>
99-83-2

> <METACYC_ACCESSION>
CPD-12226

> <NIST_CHEMISTRY_WEBBOOK>
99-83-2

> <PUBMED_CITATION>
22428261; 23738471; 24292586; 24427963

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