Np mrd loader

Showing NP-Card for Isopropyl acetate (NP0046129)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 19:48:57 UTC
Updated at2022-03-17 19:48:57 UTC
NP-MRD IDNP0046129
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsopropyl acetate
DescriptionIsopropyl acetate, also known as 2-acetoxypropane or CH3COOCH(CH3)2, 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). Isopropyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Isopropyl acetate decomposes slowly on contact with steel in the presence of air, producing acetic acid and isopropanol. Isopropyl acetate is a sweet, banana, and chemical tasting compound. Outside of the human body, Isopropyl acetate has been detected, but not quantified in, several different foods, such as apples, pulses, pomes, cocoa beans, and fruits. This could make isopropyl acetate a potential biomarker for the consumption of these foods. Isopropyl acetate is an ester, an organic compound which is the product of esterification of acetic acid and isopropanol. Isopropyl acetate is quite flammable in both its liquid and vapor forms, and it may be harmful if swallowed or inhaled. It is a component of some printing inks and perfumes. Isopropyl acetate is a solvent with a wide variety of manufacturing uses that is miscible with most other organic solvents, and moderately soluble in water. It is used as a solvent for cellulose, plastics, oil and fats. It is a clear, colorless liquid with a characteristic fruity odor. It reacts violently with oxidizing materials and it attacks many plastics. Isopropyl acetate is found in Pueraria montana. The Occupational Safety and Health Administration has set a permissible exposure limit (PEL) of 250 ppm (950 mg/m3) over an eight-hour time-weighted average for workers handling isopropyl acetate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046129 (Isopropyl acetate)


  Mrv0541 05061305492D          

  7  6  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
Download

3D MOL for NP0046129 (Isopropyl acetate)

Download
3D SDF for NP0046129 (Isopropyl acetate)

  Mrv0541 05061305492D          

  7  6  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046129

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3

> <INCHI_KEY>
JMMWKPVZQRWMSS-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.08522828346734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl acetate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.6959313210000001

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.001357536772335

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.5802

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0046129 (Isopropyl acetate)
Download
PDB for NP0046129 (Isopropyl 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      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    5                                                            
CONECT    4    1    2    7                                                  
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

Download
3D PDB for NP0046129 (Isopropyl acetate)
Download
SMILES for NP0046129 (Isopropyl acetate)
CC(C)OC(C)=O
Download
INCHI for NP0046129 (Isopropyl acetate)
InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3
Download
View in JSmol
Synonyms
ValueSource
Isopropyl acetic acidGenerator
1-Methylethyl acetateHMDB
1-Methylethyl acetate, 9ciHMDB
2-AcetoxypropaneHMDB
2-Propyl acetateHMDB
Acetic acid, 1-methylethyl esterHMDB
Acetic acid, 2-propyl esterHMDB
Acetic acid, isopropyl esterHMDB
CH3COOCH(CH3)2HMDB
FEMA 2926HMDB
Isopropile (acetato di)HMDB
Isopropile(acetato di)HMDB
Isopropyl ester OF acetic acidHMDB
Isopropyl ethanoateHMDB
IsopropylacetaatHMDB
IsopropylacetatHMDB
Isopropylester kyseliny octoveHMDB
ParacetatHMDB
Sec-propyl acetateHMDB
So-propyl acetateHMDB
Propan-2-yl acetic acidGenerator
Isopropyl acetateMeSH
Acetic acid 1-methylethyl esterMeSH
Chemical FormulaC5H10O2
Average Mass102.1317 Da
Monoisotopic Mass102.06808 Da
IUPAC Namepropan-2-yl acetate
Traditional Nameisopropyl acetate
CAS Registry Number108-21-4
SMILES
CC(C)OC(C)=O
InChI Identifier
InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3
InChI KeyJMMWKPVZQRWMSS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Malus pumilaFooDB
Pueraria montanaLOTUS Database
Theobroma cacaoFooDB
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
logP1.26ALOGPS
logP0.7ChemAxon
logS-0.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.58 m³·mol⁻¹ChemAxon
Polarizability11.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031241  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003268  
KNApSAcK IDNot Available
Chemspider ID7627  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsopropyl acetate  
METLIN IDNot Available
PubChem Compound7915  
PDB IDNot Available
ChEBI ID1132558  
Good Scents IDNot Available
References
General ReferencesNot Available