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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:57 UTC

Update Date

2023-02-21 17:22:14 UTC

HMDB ID

HMDB0032468

Secondary Accession Numbers

HMDB32468

Metabolite Identification

Common Name

2-Phenylpropionaldehyde dimethyl acetal

Description

2-Phenylpropionaldehyde dimethyl acetal 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. 2-Phenylpropionaldehyde dimethyl acetal is an earthy, floral, and green tasting compound. Based on a literature review very few articles have been published on 2-Phenylpropionaldehyde dimethyl acetal.

Structure

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

HMDB0032468
     RDKit          3D
2-Phenylpropionaldehyde dimethyl acetal
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4900   -0.6619    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -1.4088    0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.6037   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -0.8986   -1.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.1892   -2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -0.7717    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -2.1975    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    0.1994    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    0.1812   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    1.0751   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    2.0549    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    2.0947    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.1944    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -1.3690    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -0.0342   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.0205    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.4360   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    0.3774   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.0645   -3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    1.1005   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -0.5462    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -2.2088    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -2.6592    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -2.7680    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.5764   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    1.0474   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    2.7552    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285    2.8662    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    1.2174    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
M  END

HMDB0032468
     RDKit          3D
2-Phenylpropionaldehyde dimethyl acetal
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4900   -0.6619    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -1.4088    0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.6037   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -0.8986   -1.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.1892   -2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -0.7717    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -2.1975    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    0.1994    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    0.1812   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    1.0751   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    2.0549    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    2.0947    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.1944    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -1.3690    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -0.0342   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.0205    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.4360   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    0.3774   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.0645   -3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    1.1005   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -0.5462    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -2.2088    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -2.6592    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -2.7680    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.5764   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    1.0474   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    2.7552    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285    2.8662    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    1.2174    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  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      -1.190  -0.349   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.069  -1.050   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.069  -2.590   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.190  -3.291   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.590  -2.590   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.590  -1.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.590  -1.050   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.330  -0.349   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.330   1.190   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.071   1.890   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.071   3.291   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.590   1.890   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.590   3.291   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0032468
HETATM    1  C1  UNL     1       3.490  -0.662   0.183  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.324  -1.409   0.057  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.208  -0.604  -0.223  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.691  -0.899  -1.468  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.824   0.189  -2.357  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.180  -0.772   0.886  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.265  -2.197   0.994  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.912   0.199   0.792  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.803   0.181  -0.261  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.844   1.075  -0.389  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.037   2.055   0.569  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.161   2.095   1.632  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.122   1.194   1.750  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.316  -1.369   0.402  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.695  -0.034  -0.711  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.373  -0.021   1.082  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.592   0.436  -0.264  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.933   0.377  -2.419  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.443  -0.064  -3.349  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.395   1.101  -1.908  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.740  -0.546   1.835  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.198  -2.209   1.603  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.523  -2.659   0.021  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.484  -2.768   1.553  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.669  -0.576  -1.020  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.543   1.047  -1.231  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.856   2.755   0.465  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.328   2.866   2.368  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.426   1.217   2.583  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    6   17
CONECT    4    5
CONECT    5   18   19   20
CONECT    6    7    8   21
CONECT    7   22   23   24
CONECT    8    9    9   13
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   29
END

HMDB0032468
     RDKit          3D
2-Phenylpropionaldehyde dimethyl acetal
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4900   -0.6619    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -1.4088    0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.6037   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -0.8986   -1.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.1892   -2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -0.7717    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -2.1975    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    0.1994    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    0.1812   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    1.0751   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    2.0549    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    2.0947    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.1944    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -1.3690    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -0.0342   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.0205    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.4360   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    0.3774   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.0645   -3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    1.1005   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -0.5462    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -2.2088    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -2.6592    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -2.7680    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.5764   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    1.0474   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    2.7552    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285    2.8662    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    1.2174    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₆O₂

Average Molecular Weight

180.2435

Monoisotopic Molecular Weight

180.115029756

IUPAC Name

(1,1-dimethoxypropan-2-yl)benzene

Traditional Name

(1,1-dimethoxypropan-2-yl)benzene

CAS Registry Number

90-87-9

SMILES

COC(OC)C(C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H16O2/c1-9(11(12-2)13-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3

InChI Key

UFOUDYPOSJJEDJ-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
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0032468)
Cytoplasm (HMDB: HMDB0032468)

Source

Exogenous

Food

Food (HMDB: HMDB0032468)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032468)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032468)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	111.00 to 112.00 °C. @ 12.00 mm Hg	The Good Scents Company Information System
Water Solubility	542.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.579	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.3	ALOGPS
logP	2.67	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.69 m³·mol⁻¹	ChemAxon
Polarizability	20.54 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]+	141.049	31661259
DarkChem	[M-H]-	138.321	31661259
DeepCCS	[M+H]+	140.14	30932474
DeepCCS	[M-H]-	136.844	30932474
DeepCCS	[M-2H]-	173.909	30932474
DeepCCS	[M+Na]+	149.447	30932474
AllCCS	[M+H]+	139.7	32859911
AllCCS	[M+H-H2O]+	135.4	32859911
AllCCS	[M+NH4]+	143.7	32859911
AllCCS	[M+Na]+	144.9	32859911
AllCCS	[M-H]-	142.5	32859911
AllCCS	[M+Na-2H]-	143.6	32859911
AllCCS	[M+HCOO]-	144.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylpropionaldehyde dimethyl acetal	COC(OC)C(C)C1=CC=CC=C1	1807.4	Standard polar	33892256
2-Phenylpropionaldehyde dimethyl acetal	COC(OC)C(C)C1=CC=CC=C1	1258.4	Standard non polar	33892256
2-Phenylpropionaldehyde dimethyl acetal	COC(OC)C(C)C1=CC=CC=C1	1262.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal EI-B (Non-derivatized)	splash10-004i-9100000000-b9de4d0d90a10aed6bd7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal EI-B (Non-derivatized)	splash10-004i-9100000000-b9de4d0d90a10aed6bd7	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2900000000-dc6d60adf142dafff51d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 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 - 2-Phenylpropionaldehyde dimethyl acetal 10V, Positive-QTOF	splash10-001i-0900000000-36d830233c96b6880284	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 20V, Positive-QTOF	splash10-001i-1900000000-ddf8b6523ed6926e34f4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 40V, Positive-QTOF	splash10-0a6r-8900000000-1c61d8ec148b9071ff0b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 10V, Negative-QTOF	splash10-004i-0900000000-21b442a354d76e5ef08e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 20V, Negative-QTOF	splash10-004i-1900000000-8b2f33963ecaf890cd9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 40V, Negative-QTOF	splash10-004i-9400000000-272495ce593d96a7ed9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 10V, Positive-QTOF	splash10-0a4i-1900000000-e1eb4a5a72ce3110417b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 20V, Positive-QTOF	splash10-0a4i-2900000000-d2e67aca5fd9e8136521	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 40V, Positive-QTOF	splash10-056r-3900000000-4cd416b5cfe593110821	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 10V, Negative-QTOF	splash10-004i-0900000000-9c718775ac2678709bb9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 20V, Negative-QTOF	splash10-004i-9400000000-f682dcf4a3df6334ac3b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 40V, Negative-QTOF	splash10-004i-9200000000-f0a6c65a09ae6a4b30a4	2021-09-25	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

Cytoplasm
Extracellular

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

FDB010075

KNApSAcK ID

Not Available

Chemspider ID

56128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62336

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1000031

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Phenylpropionaldehyde dimethyl acetal (HMDB0032468)

MOL for HMDB0032468 (2-Phenylpropionaldehyde dimethyl acetal)

3D MOL for HMDB0032468 (2-Phenylpropionaldehyde dimethyl acetal)

3D SDF for HMDB0032468 (2-Phenylpropionaldehyde dimethyl acetal)

3D-SDF for HMDB0032468 (2-Phenylpropionaldehyde dimethyl acetal)

PDB for HMDB0032468 (2-Phenylpropionaldehyde dimethyl acetal)

3D PDB for HMDB0032468 (2-Phenylpropionaldehyde dimethyl acetal)

SMILES for HMDB0032468 (2-Phenylpropionaldehyde dimethyl acetal)

INCHI for HMDB0032468 (2-Phenylpropionaldehyde dimethyl acetal)

Structure for HMDB0032468 (2-Phenylpropionaldehyde dimethyl acetal)

3D Structure for HMDB0032468 (2-Phenylpropionaldehyde dimethyl acetal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra