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Showing NP-Card for Decyl acetate (NP0049576)

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Record Information
Version2.0
Created at2022-03-17 21:14:42 UTC
Updated at2022-03-17 21:14:42 UTC
NP-MRD IDNP0049576
Secondary Accession NumbersNone
Natural Product Identification
Common NameDecyl acetate
DescriptionDecyl acetate, also known as 1-decanol acetate or decyl ethanoate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Decyl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Decyl acetate is a citrus, clean, and fresh tasting compound. Outside of the human body, Decyl acetate is found, on average, in the highest concentration within a few different foods, such as limes, lemons, and mandarin orange (clementine, tangerine). Decyl acetate has also been detected, but not quantified in, several different foods, such as green vegetables, asian pears, celery stalks, fruits, and wild celeries. Decyl acetate is found in Abelmoschus moschatus, Boswellia sacra, Bupleurum fruticosum, Citrus iyo, Citrus maxima, Citrus medica, Etlingera elatior, Heracleum persicum, Mandragora autumnalis , Mandragora officinarum, Ophrys splendida, Osmorhiza aristata, Persea americana, Tagetes minuta and Trifolium pratense. This could make decyl acetate a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049576 (Decyl acetate)


  Mrv0541 05061311402D          

 14 13  0  0  0  0            999 V2000
   -6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for NP0049576 (Decyl acetate)

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3D SDF for NP0049576 (Decyl acetate)

  Mrv0541 05061311402D          

 14 13  0  0  0  0            999 V2000
   -6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3

> <INCHI_KEY>
NUPSHWCALHZGOV-UHFFFAOYSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.3178

> <EXACT_MASS>
200.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.86683988028168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decyl acetate

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
3.9138593463333327

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812176968582

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.89240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049576 (Decyl acetate)
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PDB for NP0049576 (Decyl acetate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -11.344  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.661  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.343  -6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.009  -5.898   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.675  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.342  -5.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.008  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.674  -5.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.659  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.327  -6.668   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.327  -8.208   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.993  -5.898   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   14                                                       
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0049576 (Decyl acetate)
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SMILES for NP0049576 (Decyl acetate)
CCCCCCCCCCOC(C)=O
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INCHI for NP0049576 (Decyl acetate)
InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3
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Synonyms
ValueSource
Decyl acetic acidGenerator
1-Decanol acetateHMDB
1-Decyl acetateHMDB
Acetate C 10HMDB
Acetate C-10HMDB
Acetic acid, decyl esterHMDB
Decanol acetateHMDB
Decanyl acetateHMDB
Decyl alcohol, acetateHMDB
Decyl alcohol, acetate (6ci)HMDB
Decyl ester OF acetic acidHMDB
Decyl ethanoateHMDB
FEMA 2367HMDB
N-Decyl acetateHMDB
N-Decyl ethanoateHMDB
Chemical FormulaC12H24O2
Average Mass200.3178 Da
Monoisotopic Mass200.17763 Da
IUPAC Namedecyl acetate
Traditional Namedecyl acetate
CAS Registry Number112-17-4
SMILES
CCCCCCCCCCOC(C)=O
InChI Identifier
InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3
InChI KeyNUPSHWCALHZGOV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abelmoschus moschatusLOTUS Database
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
    • Harvey J. Gold, Charles W. Wilson III The Volatile Flavor Substances of Celery. Journal of Food S...
Boswellia sacraLOTUS Database
Bupleurum fruticosumLOTUS Database
Citrus aurantiifoliaFooDB
Citrus iyoLOTUS Database
Citrus limonFooDB
Citrus maximaLOTUS Database
Citrus medicaLOTUS Database
Citrus reticulataFooDB
Etlingera elatiorLOTUS Database
Heracleum persicumLOTUS Database
Mandragora autumnalisPlant
Mandragora officinarumLOTUS Database
Ophrys x splendidaLOTUS Database
Osmorhiza aristataLOTUS Database
Persea americanaLOTUS Database
Pyrus pyrifoliaFooDB
    • Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus ...
Tagetes minutaLOTUS Database
Trifolium pratenseLOTUS Database
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
    • 

  • 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 Descriptors
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
logP5.1ALOGPS
logP3.91ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.89 m³·mol⁻¹ChemAxon
Polarizability25.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040166  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019875  
KNApSAcK IDNot Available
Chemspider ID7875  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8167  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References