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Showing NP-Card for 1-Octen-3-yl acetate (NP0047402)

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Record Information
Version2.0
Created at2022-03-17 20:39:37 UTC
Updated at2022-03-17 20:39:37 UTC
NP-MRD IDNP0047402
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Octen-3-yl acetate
Description1-Octen-3-yl acetate, also known as 3-acetoxy octene or 1-pentylallyl acetate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 1-Octen-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Octen-3-yl acetate is a fresh, fruity, and green tasting compound. Outside of the human body, 1-Octen-3-yl acetate has been detected, but not quantified in, a few different foods, such as fruits, herbs and spices, and mushrooms. This could make 1-octen-3-yl acetate a potential biomarker for the consumption of these foods. It exists as two enantiomers and can be obtained as a racemic mixture. 1-Octen-3-yl acetate is a chemical compound with molecular formula C10H18O2. It is an ester of acetic acid and oct-1-en-3-ol. 1-Octen-3-yl acetate is found in Agastache foeniculum, Agastache rugosa, Chrysanthemum morifolium, Conocephalum conicum, Conocephalum japonicum, Lavandin abrialis, Lavandula angustifolia , Lepechinia chamaedryoides, Mentha piperita, Mentha suaveolens, Mentha spp. , Pimenta racemosa, Plagiochila rutilans, Pycnanthemum floridanum and Salvia cinnabarina. It is a component of lavender oil.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047402 (1-Octen-3-yl acetate)


  Mrv0541 09131200122D          

 12 11  0  0  0  0            999 V2000
    2.9980   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for NP0047402 (1-Octen-3-yl acetate)

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3D SDF for NP0047402 (1-Octen-3-yl acetate)

  Mrv0541 09131200122D          

 12 11  0  0  0  0            999 V2000
    2.9980   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(OC(C)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3

> <INCHI_KEY>
DOJDQRFOTHOBEK-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.141829259700323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
oct-1-en-3-yl acetate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
2.926601579666666

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013231226550918

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.321299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-octen-3-ol, acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047402 (1-Octen-3-yl acetate)
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PDB for NP0047402 (1-Octen-3-yl acetate)
HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  O   UNK     0       5.596  -4.771   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.264  -4.771   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597  -2.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931  -1.691   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931  -4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.266  -4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930  -2.461   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    5    7    3                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0047402 (1-Octen-3-yl acetate)
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SMILES for NP0047402 (1-Octen-3-yl acetate)
CCCCCC(OC(C)=O)C=C
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INCHI for NP0047402 (1-Octen-3-yl acetate)
InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
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Synonyms
ValueSource
1-Octen-3-yl acetic acidGenerator
1-Octen-3-ol, 3-acetateHMDB
1-Octen-3-ol, acetateHMDB
1-Octenyl-3-acetateHMDB
1-Pentylallyl acetateHMDB
3-Acetoxy octeneHMDB
3-Acetoxy-1-octeneHMDB
3-AcetoxyocteneHMDB
Amyl crotonyl acetateHMDB
Amyl vinyl carbinol acetateHMDB
Amyl vinyl carbinyl acetateHMDB
Oct-1-en-3-yl acetateHMDB
Octen-3-yl acetateHMDB
Octenyl acetateHMDB
Pentyl crotonyl acetateHMDB
Pentyl vinyl carbinol acetateHMDB
Oct-1-en-3-yl acetic acidGenerator
Chemical FormulaC10H18O2
Average Mass170.2487 Da
Monoisotopic Mass170.13068 Da
IUPAC Nameoct-1-en-3-yl acetate
Traditional Name1-octen-3-ol, acetate
CAS Registry Number2442-10-6
SMILES
CCCCCC(OC(C)=O)C=C
InChI Identifier
InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
InChI KeyDOJDQRFOTHOBEK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Agastache foeniculumLOTUS Database
Agastache rugosaLOTUS Database
Chrysanthemum morifoliumLOTUS Database
Conocephalum conicumLOTUS Database
Conocephalum supradecompositumLOTUS Database
Lavandin abrialis-
Lavandula angustifoliaPlant
Lepechinia chamaedryoidesLOTUS Database
Mentha piperitaLOTUS Database
Mentha rotundifoliaLOTUS Database
Mentha spp.Plant
Pimenta racemosaLOTUS Database
Plagiochila rutilansLOTUS Database
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Pycnanthemum floridanumLOTUS Database
Salvia cinnabarinaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentCarboxylic acid esters  
Alternative Parents
Substituents
  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • 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
logP3.45ALOGPS
logP2.93ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.32 m³·mol⁻¹ChemAxon
Polarizability20.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032452  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009962  
KNApSAcK IDNot Available
Chemspider ID16205  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Octen-3-yl acetate  
METLIN IDNot Available
PubChem Compound17121  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available