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Chemical Product CAS:100288-36-65,6-Azulenedicarboxaldehyde,1,2,3,3a,4,5,8,8a-octahydro-4-hydroxy-2,2,8-trimethyl-, (3aR,4S,5S,8R,8aR)-

CAS:100288-36-6
5,6-Azulenedicarboxaldehyde,1,2,3,3a,4,5,8,8a-octahydro-4-hydroxy-2,2,8-trimethyl-, (3aR,4S,5S,8R,8aR)-

  • CAS No:

    100288-36-6
  • Name:

    5,6-Azulenedicarboxaldehyde,1,2,3,3a,4,5,8,8a-octahydro-4-hydroxy-2,2,8-trimethyl-, (3aR,4S,5S,8R,8aR)-
  • Molecular Formula:

    C15H22 O3
  • Molecular Weight:

    250.3334
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5,6-Azulenedicarboxaldehyde,1,2,3,3a,4,5,8,8a ( CASNO:100288-36-6 )

Identification and Related Records
Name:
5,6-Azulenedicarboxaldehyde,1,2,3,3a,4,5,8,8a-octahydro-4-hydroxy-2,2,8-trimethyl-, (3aR,4S,5S,8R,8aR)-
CAS Registry number:
100288-36-6
Iupac name:
(3aR,4S,5S,8R,8aR)-4-hydroxy-2,2,8-trimethyl-3,3a,4,5,8,
8a-hexahydro-1H-azulene-5,6-dicarbaldehyde
Synonyms:
5,6-Azulenedicarboxaldehyde,1,2,3,3a,4,5,8,8a-octahydro-4-hydroxy-2,2,8-trimethyl-, [3aR-(3aa,4a,5b,8a,8aa)]-
(+)-Piperdial
Piperdial
Molecular Formula:
C15H22 O3
Molecular Weight:
250.3334
Inchi:
InChI=1/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1
Canonical SMILES:
CC1C=C(C(C(C2C1CC(C2)(C)C)O)C=O)C=O
Isomers smiles:
C[C@H]1C=C([C@@H]([C@H]([C@H]2[C@@H]1CC(C2)(C)C)O)C=O)C=O
Chemical and Physical Properties
Density:
1.146g/cm3
Boiling Point:
384.5°Cat760mmHg
Vapour:
1.71E-07mmHg at 25°C
Refractive Index:
1.579
Flash Point:
200.5°C
Computed Properties:
Molecular Weight:250.33338 [g/mol]
Molecular Formula:C15H22O3
XLogP3-AA:2.4
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:3
Exact Mass:250.156895
MonoIsotopic Mass:250.156895
Topological Polar Surface Area:54.4
Heavy Atom Count:18
Formal Charge:0
Complexity:383
Isotope Atom Count:0
Defined Atom Stereocenter Count:5
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:3.2
Conformer Sampling RMSD:0.6
CID Conformer Count:8
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