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Showing NP-Card for Carvyl propionate (NP0336980)

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Record Information
Version2.0
Created at2024-09-11 08:43:44 UTC
Updated at2024-09-11 08:43:44 UTC
NP-MRD IDNP0336980
Secondary Accession NumbersNone
Natural Product Identification
Common NameCarvyl propionate
DescriptionCarvyl propionate belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Carvyl propionate was first documented in 2022 (PMID: 35400399). Based on a literature review very few articles have been published on Carvyl propionate (PMID: 35710028).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336980 (Carvyl propionate)


  Mrv2104 05262311152D          

 15 15  0  0  0  0            999 V2000
   -1.9715   -3.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -4.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -5.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -6.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -4.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -2.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -4.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
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3D MOL for NP0336980 (Carvyl propionate)

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3D SDF for NP0336980 (Carvyl propionate)

  Mrv2104 05262311152D          

 15 15  0  0  0  0            999 V2000
   -1.9715   -3.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -4.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -5.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -6.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -4.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -2.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -4.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1CC(CC=C1C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3

> <INCHI_KEY>
DFVXNZOMAOGTBL-UHFFFAOYNA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.301

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.52508059321464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl propanoate

> <JCHEM_LOGP>
3.1306628420000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.049759207155638

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.7742

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
L-carvyl propionate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336980 (Carvyl propionate)
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PDB for NP0336980 (Carvyl propionate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -3.680  -6.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.014  -7.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.347  -6.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.681  -7.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.681  -9.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.348  -9.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.348 -11.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.014 -12.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.681 -12.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.014  -9.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.347  -5.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.346  -7.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.013  -6.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.321  -7.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.346  -9.010   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6    2                                                       
CONECT   11    3                                                            
CONECT   12    1   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0336980 (Carvyl propionate)
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SMILES for NP0336980 (Carvyl propionate)
CCC(=O)OC1CC(CC=C1C)C(C)=C
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INCHI for NP0336980 (Carvyl propionate)
InChI=1/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3
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Synonyms
ValueSource
Carvyl propionic acidGenerator
Chemical FormulaC13H20O2
Average Mass208.3010 Da
Monoisotopic Mass208.14633 Da
IUPAC Name2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl propanoate
Traditional NameL-carvyl propionate
CAS Registry NumberNot Available
SMILES
CCC(=O)OC1CC(CC=C1C)C(C)=C
InChI Identifier
InChI=1/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3
InChI KeyDFVXNZOMAOGTBL-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMenthane monoterpenoids  
Alternative Parents
Substituents
  • P-menthane monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP3.13ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.77 m³·mol⁻¹ChemAxon
Polarizability24.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Oliveira LFC, Tega DU, Duarte GHB, Barbosa LD, Ribeiro HC, Castello ACD, Sawaya ACHF, Sussulini A: Foodomics for agroecology: Differentiation of volatile profile in mint (Mentha x gracilis Sole) from permaculture, organic and conventional agricultural systems using HS-SPME/GC-MS. Food Res Int. 2022 May;155:111107. doi: 10.1016/j.foodres.2022.111107. Epub 2022  Mar 8. [PubMed:35400399  ] 
  2. Api AM, Belsito D, Botelho D, Bruze M, Burton GA Jr, Cancellieri MA, Chon H, Dagli ML, Date M, Dekant W, Deodhar C, Fryer AD, Jones L, Joshi K, Kumar M, Lapczynski A, Lavelle M, Lee I, Liebler DC, Moustakas H, Na M, Penning TM, Ritacco G, Romine J, Sadekar N, Schultz TW, Selechnik D, Siddiqi F, Sipes IG, Sullivan G, Thakkar Y, Tokura Y: RIFM fragrance ingredient safety assessment, carvyl propionate, CAS Registry Number 97-45-0. Food Chem Toxicol. 2022 Sep;167 Suppl 1:113230. doi: 10.1016/j.fct.2022.113230.  Epub 2022 Jun 13. [PubMed:35710028  ]