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Showing NP-Card for Propyl formate (NP0049594)

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Record Information
Version2.0
Created at2022-03-17 21:14:59 UTC
Updated at2022-03-17 21:14:59 UTC
NP-MRD IDNP0049594
Secondary Accession NumbersNone
Natural Product Identification
Common NamePropyl formate
DescriptionPropyl formate, also known as fema 2943 or HCOOCH2CH2CH3, 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). Propyl formate is an extremely weak basic (essentially neutral) compound (based on its pKa). Propyl formate is a sweet, berry, and bitter tasting compound. Outside of the human body, Propyl formate is found, on average, in the highest concentration within milk (cow). Propyl formate has also been detected, but not quantified in, apples and pineapples. Propyl formate is found in Aloe africana. This could make propyl formate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049594 (Propyl formate)


  Mrv0541 05061311432D          

  6  5  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for NP0049594 (Propyl formate)

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3D SDF for NP0049594 (Propyl formate)

  Mrv0541 05061311432D          

  6  5  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049594

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3

> <INCHI_KEY>
KFNNIILCVOLYIR-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.298716316419702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl formate

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.753179983333333

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.816445843266724

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
22.194900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl formate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049594 (Propyl formate)
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PDB for NP0049594 (Propyl formate)
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      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.231  -0.564   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    5    6                                                       
CONECT    5    4                                                            
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0049594 (Propyl formate)
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SMILES for NP0049594 (Propyl formate)
CCCOC=O
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INCHI for NP0049594 (Propyl formate)
InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3
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View in JSmol
Synonyms
ValueSource
Propyl formic acidGenerator
FEMA 2943HMDB
Formiate de propyleHMDB
Formic acid, propyl esterHMDB
HCOOCH2CH2CH3HMDB
N-Propyl formateHMDB
N-Propyl methanoateHMDB
Propyl ester OF formic acidHMDB
Propyl formatesHMDB
Propyl methanoateHMDB
Propylester kyseliny mravenciHMDB
Chemical FormulaC4H8O2
Average Mass88.1051 Da
Monoisotopic Mass88.05243 Da
IUPAC Namepropyl formate
Traditional Namepropyl formate
CAS Registry Number110-74-7
SMILES
CCCOC=O
InChI Identifier
InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3
InChI KeyKFNNIILCVOLYIR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aloe africanaLOTUS Database
Ananas comosusFooDB
Malus pumilaFooDB
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
logP0.93ALOGPS
logP0.75ChemAxon
logS0.09ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity22.19 m³·mol⁻¹ChemAxon
Polarizability9.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040253  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019970  
KNApSAcK IDNot Available
Chemspider ID7782  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8073  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available