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Showing NP-Card for 8-Ocimenyl acetate (NP0335991)

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Record Information
Version2.0
Created at2024-09-11 04:12:52 UTC
Updated at2024-09-11 04:12:52 UTC
NP-MRD IDNP0335991
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-Ocimenyl acetate
Description8-Ocimenyl acetate, also known as fema 3886 or piperitanate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 8-Ocimenyl acetate is a flavouring ingredient for alcoholic or nonalcoholic beverages, chewing gum and candy with fruity aroma. 8-Ocimenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335991 (8-Ocimenyl acetate)


  Mrv0541 02241210402D          

 14 13  0  0  0  0            999 V2000
   -3.5731    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
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3D MOL for NP0335991 (8-Ocimenyl acetate)

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3D SDF for NP0335991 (8-Ocimenyl acetate)

  Mrv0541 02241210402D          

 14 13  0  0  0  0            999 V2000
   -3.5731    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC\C(C)=C\C\C=C(/C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3/b10-7+,11-8+

> <INCHI_KEY>
RNKUOBQYBVPNSU-AMMQDNIMSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.505662763930477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,5E)-2,6-dimethylocta-2,5,7-trien-1-yl acetate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
2.63952072

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004991432653496

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.377700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5E)-2,6-dimethylocta-2,5,7-trien-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335991 (8-Ocimenyl acetate)
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PDB for NP0335991 (8-Ocimenyl acetate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.670   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.336  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.002   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.668  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.002   1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   1.924   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.002   0.385   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.336  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.670   0.385   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.336  -1.924   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    6                                                       
CONECT    5    3                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   11                                                       
CONECT   10    8                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0335991 (8-Ocimenyl acetate)
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SMILES for NP0335991 (8-Ocimenyl acetate)
CC(=O)OC\C(C)=C\C\C=C(/C)C=C
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INCHI for NP0335991 (8-Ocimenyl acetate)
InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3/b10-7+,11-8+
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View in JSmol
Synonyms
ValueSource
8-Ocimenyl acetic acidGenerator
FEMA 3886HMDB
PiperitanateHMDB
(2E,5E)-2,6-Dimethylocta-2,5,7-trien-1-yl acetic acidGenerator
Chemical FormulaC12H18O2
Average Mass194.2701 Da
Monoisotopic Mass194.13068 Da
IUPAC Name(2E,5E)-2,6-dimethylocta-2,5,7-trien-1-yl acetate
Traditional Name(2E,5E)-2,6-dimethylocta-2,5,7-trien-1-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC\C(C)=C\C\C=C(/C)C=C
InChI Identifier
InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3/b10-7+,11-8+
InChI KeyRNKUOBQYBVPNSU-AMMQDNIMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohol esters  
Direct ParentFatty alcohol esters  
Alternative Parents
Substituents
  • Fatty alcohol ester
    • 

  • Monoterpenoid
    • 

  • Acyclic monoterpenoid
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.78ALOGPS
logP2.64ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.38 m³·mol⁻¹ChemAxon
Polarizability22.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039685  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019314  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54275943  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References