Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:22 UTC

Update Date

2023-02-21 17:21:00 UTC

HMDB ID

HMDB0031614

Secondary Accession Numbers

HMDB31614

Metabolite Identification

Common Name

4-Phenyl-2-butyl acetate

Description

4-Phenyl-2-butyl acetate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 4-Phenyl-2-butyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031614
     RDKit          3D
4-Phenyl-2-butyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.8748    1.9909    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    0.6980    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603    0.0879    2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    0.1544   -0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -1.0621    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -2.0059   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.9200   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    0.0673    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    0.1980    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287   -0.6145    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587   -0.4733    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    0.4673   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    1.2818   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    1.1410   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    2.5530   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    1.7625    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    2.6244    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -1.4951    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -1.4959   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -2.1169   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -2.9989   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -0.6680   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -1.9032   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2263    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    1.0561    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -1.3642    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088   -1.1235    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310    0.5538   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    2.0207   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    1.8106   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

HMDB0031614
     RDKit          3D
4-Phenyl-2-butyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.8748    1.9909    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    0.6980    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603    0.0879    2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    0.1544   -0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -1.0621    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -2.0059   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.9200   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    0.0673    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    0.1980    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287   -0.6145    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587   -0.4733    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    0.4673   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    1.2818   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    1.1410   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    2.5530   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    1.7625    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    2.6244    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -1.4951    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -1.4959   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -2.1169   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -2.9989   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -0.6680   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -1.9032   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2263    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    1.0561    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -1.3642    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088   -1.1235    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310    0.5538   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    2.0207   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    1.8106   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.668  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.000  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.334  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.334   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.000   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.668   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.333   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.001   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.333   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.668   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.000   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.000   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.333   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.334   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11                                                            
CONECT   13    9                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0031614
HETATM    1  C1  UNL     1       3.875   1.991   0.659  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.190   0.698   0.932  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.260   0.088   2.005  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.433   0.154  -0.082  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.723  -1.062   0.018  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.367  -2.006  -0.979  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.267  -0.920  -0.318  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.428   0.067   0.615  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.864   0.198   0.271  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.829  -0.615   0.840  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.159  -0.473   0.504  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.581   0.467  -0.397  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.647   1.282  -0.972  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.315   1.141  -0.636  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.405   2.553  -0.149  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.927   1.762   0.356  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.957   2.624   1.571  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.874  -1.495   1.022  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.276  -1.496  -1.981  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.455  -2.117  -0.800  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.875  -2.999  -0.989  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.100  -0.668  -1.374  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.215  -1.903  -0.137  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.357  -0.226   1.659  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.038   1.056   0.450  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.509  -1.364   1.555  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.909  -1.123   0.962  1.00  0.00           H  
HETATM   28  H14 UNL     1      -5.631   0.554  -0.640  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.984   2.021  -1.680  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.594   1.811  -1.116  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7   18
CONECT    6   19   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   30
END

HMDB0031614
     RDKit          3D
4-Phenyl-2-butyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.8748    1.9909    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    0.6980    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603    0.0879    2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    0.1544   -0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -1.0621    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -2.0059   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -0.9200   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    0.0673    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    0.1980    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287   -0.6145    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587   -0.4733    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    0.4673   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    1.2818   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    1.1410   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    2.5530   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    1.7625    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    2.6244    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -1.4951    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -1.4959   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -2.1169   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -2.9989   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -0.6680   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -1.9032   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2263    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    1.0561    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -1.3642    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088   -1.1235    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310    0.5538   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    2.0207   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    1.8106   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Phenyl-2-butyl acetic acid	Generator
1-Phenyl-3-acetoxybutane	HMDB
4-Phenyl-2-butanol acetate	HMDB
4-Phenylbut-2-yl acetate	HMDB
alpha-Methylbenzenepropanol acetate	HMDB
Benzenepropanol, alpha-methyl-, 1-acetate	HMDB
Benzenepropanol, alpha-methyl-, acetate	HMDB
FEMA 2882	HMDB
4-Phenylbutan-2-yl acetic acid	Generator

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

4-phenylbutan-2-yl acetate

Traditional Name

4-phenylbutan-2-yl acetate

CAS Registry Number

59960-25-7

SMILES

CC(CCC1=CC=CC=C1)OC(C)=O

InChI Identifier

InChI=1S/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3

InChI Key

IVEWTAOGAGBQGG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Exogenous (HMDB: HMDB0031614)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	3.33	ALOGPS
logP	2.8	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.8 m³·mol⁻¹	ChemAxon
Polarizability	22.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.36	31661259
DarkChem	[M-H]-	144.004	31661259
DeepCCS	[M+H]+	142.846	30932474
DeepCCS	[M-H]-	139.475	30932474
DeepCCS	[M-2H]-	176.347	30932474
DeepCCS	[M+Na]+	151.825	30932474
AllCCS	[M+H]+	144.3	32859911
AllCCS	[M+H-H2O]+	140.2	32859911
AllCCS	[M+NH4]+	148.1	32859911
AllCCS	[M+Na]+	149.2	32859911
AllCCS	[M-H]-	147.7	32859911
AllCCS	[M+Na-2H]-	148.5	32859911
AllCCS	[M+HCOO]-	149.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.89 minutes	32390414
Predicted by Siyang on May 30, 2022	16.2432 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.51 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2271.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	523.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	201.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	313.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	308.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	696.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	719.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1463.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	543.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1582.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	475.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	420.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	383.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	15.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Phenyl-2-butyl acetate	CC(CCC1=CC=CC=C1)OC(C)=O	1952.5	Standard polar	33892256
4-Phenyl-2-butyl acetate	CC(CCC1=CC=CC=C1)OC(C)=O	1379.7	Standard non polar	33892256
4-Phenyl-2-butyl acetate	CC(CCC1=CC=CC=C1)OC(C)=O	1389.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Phenyl-2-butyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-935729d0e458a3846799	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Phenyl-2-butyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Phenyl-2-butyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Phenyl-2-butyl acetate 10V, Positive-QTOF	splash10-0006-1900000000-e51a499abaff460bcbca	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Phenyl-2-butyl acetate 20V, Positive-QTOF	splash10-001i-4900000000-040aea88b741a724e65f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Phenyl-2-butyl acetate 40V, Positive-QTOF	splash10-000x-9500000000-d76ccebf9e1737fcbc5d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Phenyl-2-butyl acetate 10V, Negative-QTOF	splash10-0006-1900000000-5b5558ea711e10667259	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Phenyl-2-butyl acetate 20V, Negative-QTOF	splash10-052e-5900000000-9ed446d629eb19ba4a48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Phenyl-2-butyl acetate 40V, Negative-QTOF	splash10-0a4i-9600000000-31bca4c8added25cf10e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Phenyl-2-butyl acetate 10V, Positive-QTOF	splash10-0536-9800000000-d0f85aab5ff60dc0da80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Phenyl-2-butyl acetate 20V, Positive-QTOF	splash10-052f-9700000000-35699bfa609581cafeb3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Phenyl-2-butyl acetate 40V, Positive-QTOF	splash10-002f-9500000000-1f6f8cab7dd647d12f14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Phenyl-2-butyl acetate 10V, Negative-QTOF	splash10-0a4l-6900000000-ee6e42356f24d521a521	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Phenyl-2-butyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-443c41dfd4daf18b929c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Phenyl-2-butyl acetate 40V, Negative-QTOF	splash10-0a4l-9000000000-306d7e6cd7991df955e0	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010071

KNApSAcK ID

Not Available

Chemspider ID

55437

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61517

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 4-Phenyl-2-butyl acetate (HMDB0031614)

MOL for HMDB0031614 (4-Phenyl-2-butyl acetate)

3D MOL for HMDB0031614 (4-Phenyl-2-butyl acetate)

3D SDF for HMDB0031614 (4-Phenyl-2-butyl acetate)

3D-SDF for HMDB0031614 (4-Phenyl-2-butyl acetate)

PDB for HMDB0031614 (4-Phenyl-2-butyl acetate)

3D PDB for HMDB0031614 (4-Phenyl-2-butyl acetate)

SMILES for HMDB0031614 (4-Phenyl-2-butyl acetate)

INCHI for HMDB0031614 (4-Phenyl-2-butyl acetate)

Structure for HMDB0031614 (4-Phenyl-2-butyl acetate)

3D Structure for HMDB0031614 (4-Phenyl-2-butyl acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra