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Showing metabocard for 2-Propenyl 2-aminobenzoate (HMDB0037693)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:57:17 UTC
Update Date2023-02-21 17:25:56 UTC
HMDB IDHMDB0037693
Secondary Accession Numbers
  • HMDB37693
Metabolite Identification
Common Name2-Propenyl 2-aminobenzoate
Description2-Propenyl 2-aminobenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 2-Propenyl 2-aminobenzoate is a floral, grape, and green tasting compound. Based on a literature review very few articles have been published on 2-Propenyl 2-aminobenzoate.
Structure
Data?1677000356
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037693 (2-Propenyl 2-aminobenzoate)


  Mrv0541 05061309572D          

 13 13  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037693 (2-Propenyl 2-aminobenzoate)

HMDB0037693
     RDKit          3D
2-Propenyl 2-aminobenzoate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2698   -0.1661   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    0.4211   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -0.3032    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -0.0888    0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -0.6175    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -1.3135    2.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -0.3081    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -0.8030    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -0.5476    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    0.2362   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193    0.7454   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.4737   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    0.9795   -1.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -1.2306   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    0.4171   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    1.5038   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    0.2049    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -1.3697    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -1.4250    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -0.9694    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173    0.4392   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    1.3522   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.3759   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    1.9935   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0037693 (2-Propenyl 2-aminobenzoate)


  Mrv0541 05061309572D          

 13 13  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037693

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=CC=C1C(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2

> <INCHI_KEY>
UCANFCXAKYMFGA-UHFFFAOYSA-N

> <FORMULA>
C10H11NO2

> <MOLECULAR_WEIGHT>
177.1998

> <EXACT_MASS>
177.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.697881901915068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl 2-aminobenzoate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.529046649333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.39086846126343

> <JCHEM_PKA_STRONGEST_BASIC>
2.1635302985781504

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
51.94640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl 2-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037693 (2-Propenyl 2-aminobenzoate)

HMDB0037693
     RDKit          3D
2-Propenyl 2-aminobenzoate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2698   -0.1661   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    0.4211   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -0.3032    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -0.0888    0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -0.6175    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -1.3135    2.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -0.3081    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -0.8030    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -0.5476    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    0.2362   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193    0.7454   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.4737   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    0.9795   -1.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -1.2306   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    0.4171   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    1.5038   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    0.2049    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -1.3697    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -1.4250    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -0.9694    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173    0.4392   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    1.3522   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.3759   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    1.9935   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
 13 24  1  0
M  END
Download

PDB for HMDB0037693 (2-Propenyl 2-aminobenzoate)

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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.335   9.240   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7    2   13                                                       
CONECT    8    5    9   10                                                  
CONECT    9    6    8   11                                                  
CONECT   10    8   12   13                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0037693 (2-Propenyl 2-aminobenzoate)

COMPND    HMDB0037693
HETATM    1  C1  UNL     1       4.270  -0.166  -0.897  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.368   0.421  -0.149  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.506  -0.303   0.818  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.164  -0.089   0.423  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.076  -0.617   1.098  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.282  -1.313   2.098  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.244  -0.308   0.570  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.366  -0.803   1.195  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.637  -0.548   0.747  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.813   0.236  -0.376  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.719   0.745  -1.023  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.459   0.474  -0.552  1.00  0.00           C  
HETATM   13  N1  UNL     1      -0.271   0.979  -1.188  1.00  0.00           N  
HETATM   14  H1  UNL     1       4.435  -1.231  -0.846  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.869   0.417  -1.586  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.212   1.504  -0.213  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.628   0.205   1.800  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.762  -1.370   0.901  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.249  -1.425   2.084  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.500  -0.969   1.285  1.00  0.00           H  
HETATM   21  H8  UNL     1      -4.817   0.439  -0.732  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.843   1.352  -1.891  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.358   0.376  -1.746  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.012   1.993  -1.097  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   17   18
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13
CONECT   13   23   24
END
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SMILES for HMDB0037693 (2-Propenyl 2-aminobenzoate)

NC1=CC=CC=C1C(=O)OCC=C
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INCHI for HMDB0037693 (2-Propenyl 2-aminobenzoate)

InChI=1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Propenyl 2-aminobenzoic acidGenerator
2-Propen-1-yl 2-aminobenzoateHMDB
2-Propen-1-yl anthranilateHMDB
Allyl 2-aminobenzoateHMDB
Allyl anthranilateHMDB
Allyl O-aminobenzoateHMDB
Anthranilic acid, allyl esterHMDB
Anthranilic acid, allyl ester (8ci)HMDB
Benzoic acid, 2-amino-, 2-propenyl esterHMDB
Vinyl carbinyl anthranilateHMDB
Prop-2-en-1-yl 2-aminobenzoic acidGenerator
Allyl anthranilic acidGenerator
Chemical FormulaC10H11NO2
Average Molecular Weight177.1998
Monoisotopic Molecular Weight177.078978601
IUPAC Nameprop-2-en-1-yl 2-aminobenzoate
Traditional Nameprop-2-en-1-yl 2-aminobenzoate
CAS Registry Number7493-63-2
SMILES
NC1=CC=CC=C1C(=O)OCC=C
InChI Identifier
InChI=1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2
InChI KeyUCANFCXAKYMFGA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
  • Benzoate ester
  • Benzoyl
  • Aniline or substituted anilines
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point105.00 °C. @ 2.00 mm HgThe Good Scents Company Information System
Water Solubility125.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.945 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.05 g/LALOGPS
logP1.76ALOGPS
logP2.53ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)19.39ChemAxon
pKa (Strongest Basic)2.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.95 m³·mol⁻¹ChemAxon
Polarizability18.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.37231661259
DarkChem[M-H]-135.97631661259
DeepCCS[M+H]+137.62430932474
DeepCCS[M-H]-135.15430932474
DeepCCS[M-2H]-170.80130932474
DeepCCS[M+Na]+145.97430932474
AllCCS[M+H]+139.032859911
AllCCS[M+H-H2O]+134.832859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+144.132859911
AllCCS[M-H]-138.632859911
AllCCS[M+Na-2H]-139.432859911
AllCCS[M+HCOO]-140.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Propenyl 2-aminobenzoateNC1=CC=CC=C1C(=O)OCC=C2511.7Standard polar33892256
2-Propenyl 2-aminobenzoateNC1=CC=CC=C1C(=O)OCC=C1469.7Standard non polar33892256
2-Propenyl 2-aminobenzoateNC1=CC=CC=C1C(=O)OCC=C1525.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Propenyl 2-aminobenzoate,1TMS,isomer #1C=CCOC(=O)C1=CC=CC=C1N[Si](C)(C)C1665.1Semi standard non polar33892256
2-Propenyl 2-aminobenzoate,1TMS,isomer #1C=CCOC(=O)C1=CC=CC=C1N[Si](C)(C)C1658.3Standard non polar33892256
2-Propenyl 2-aminobenzoate,2TMS,isomer #1C=CCOC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C1666.8Semi standard non polar33892256
2-Propenyl 2-aminobenzoate,2TMS,isomer #1C=CCOC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C1730.7Standard non polar33892256
2-Propenyl 2-aminobenzoate,1TBDMS,isomer #1C=CCOC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C1870.5Semi standard non polar33892256
2-Propenyl 2-aminobenzoate,1TBDMS,isomer #1C=CCOC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C1869.3Standard non polar33892256
2-Propenyl 2-aminobenzoate,2TBDMS,isomer #1C=CCOC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2094.9Semi standard non polar33892256
2-Propenyl 2-aminobenzoate,2TBDMS,isomer #1C=CCOC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2133.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Propenyl 2-aminobenzoate EI-B (Non-derivatized)splash10-0103-3900000000-12a46495a65d9dee99e02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl 2-aminobenzoate EI-B (Non-derivatized)splash10-01dl-7900000000-b1419121142cd4687b332017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl 2-aminobenzoate EI-B (Non-derivatized)splash10-0103-3900000000-12a46495a65d9dee99e02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl 2-aminobenzoate EI-B (Non-derivatized)splash10-01dl-7900000000-b1419121142cd4687b332018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl 2-aminobenzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9400000000-75ed8033f672d4836b7b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl 2-aminobenzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl 2-aminobenzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-aminobenzoate 10V, Positive-QTOFsplash10-01tc-3900000000-293d19497d1ce9de67a62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-aminobenzoate 20V, Positive-QTOFsplash10-0006-9400000000-1f6caf2e4cf352ac7e222016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-aminobenzoate 40V, Positive-QTOFsplash10-0006-9300000000-0a86d2a7c694d759049c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-aminobenzoate 10V, Negative-QTOFsplash10-004i-3900000000-8b065f796a9a1be1ad0f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-aminobenzoate 20V, Negative-QTOFsplash10-000f-8900000000-af5f5d929c8b4ce3db272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-aminobenzoate 40V, Negative-QTOFsplash10-0006-9200000000-0cc8276ac3562d5184db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-aminobenzoate 10V, Positive-QTOFsplash10-00di-0900000000-44c1c438f145d51074dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-aminobenzoate 20V, Positive-QTOFsplash10-00di-1900000000-95280826d65ad3d1bf692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-aminobenzoate 40V, Positive-QTOFsplash10-0006-9300000000-ec952da2bcda5a766b4d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-aminobenzoate 10V, Negative-QTOFsplash10-054x-7900000000-d6e9ef0e5ce849a25ca12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-aminobenzoate 20V, Negative-QTOFsplash10-0006-9000000000-eef4c1f804c025cbb9782021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-aminobenzoate 40V, Negative-QTOFsplash10-0006-9000000000-eef4c1f804c025cbb9782021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016821
KNApSAcK IDNot Available
Chemspider ID22541
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24116
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002291
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .