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Showing metabocard for 2-(4-Methylphenyl)-1-propanol (HMDB0034846)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:46:30 UTC
Update Date2023-02-21 17:24:25 UTC
HMDB IDHMDB0034846
Secondary Accession Numbers
  • HMDB34846
Metabolite Identification
Common Name2-(4-Methylphenyl)-1-propanol
Description2-(4-Methylphenyl)-1-propanol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 2-(4-Methylphenyl)-1-propanol.
Structure
Data?1677000265
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034846 (2-(4-Methylphenyl)-1-propanol)

Cymen-9-ol (p-)
  Mrv1572001071617202D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034846 (2-(4-Methylphenyl)-1-propanol)

HMDB0034846
     RDKit          3D
2-(4-Methylphenyl)-1-propanol
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.9635   -0.2251   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.0582   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237    0.7562    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    0.9028    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    0.2481    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    0.4215    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    1.0053   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723   -0.9047    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -0.7651    1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -0.5652   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -0.7129   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328   -0.3317   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    0.6850   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -1.0764    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    1.2881    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015    1.5534    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084    1.1155    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    0.7137   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910    0.7688   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    2.1306   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727   -1.6541    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -1.3474    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   -1.4858    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483   -1.0940   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -1.3681   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0034846 (2-(4-Methylphenyl)-1-propanol)

Cymen-9-ol (p-)
  Mrv1572001071617202D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034846

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CO)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-6,9,11H,7H2,1-2H3

> <INCHI_KEY>
CLFDIFDNDWRHJF-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.895339882039266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methylphenyl)propan-1-ol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.3729514693333336

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.403987082638242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.622096050054034

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.1417

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methylphenyl)propan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034846 (2-(4-Methylphenyl)-1-propanol)

HMDB0034846
     RDKit          3D
2-(4-Methylphenyl)-1-propanol
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.9635   -0.2251   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.0582   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237    0.7562    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    0.9028    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    0.2481    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    0.4215    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    1.0053   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723   -0.9047    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -0.7651    1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -0.5652   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -0.7129   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328   -0.3317   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    0.6850   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -1.0764    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    1.2881    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015    1.5534    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084    1.1155    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    0.7137   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910    0.7688   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    2.1306   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727   -1.6541    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -1.3474    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   -1.4858    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483   -1.0940   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -1.3681   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

PDB for HMDB0034846 (2-(4-Methylphenyl)-1-propanol)

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cymen-9-ol (p-)                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    9   10    5                                                  
CONECT    9    8   11                                                       
CONECT   10    8                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0034846 (2-(4-Methylphenyl)-1-propanol)

COMPND    HMDB0034846
HETATM    1  C1  UNL     1       3.964  -0.225  -0.569  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.500  -0.058  -0.310  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.024   0.756   0.695  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.670   0.903   0.925  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.281   0.248   0.169  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.733   0.421   0.436  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.424   1.005  -0.769  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.372  -0.905   0.844  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.719  -0.765   1.095  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.198  -0.565  -0.834  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.551  -0.713  -1.066  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.133  -0.332  -1.650  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.473   0.685  -0.189  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.392  -1.076   0.000  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.766   1.288   1.310  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.301   1.553   1.727  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.908   1.115   1.282  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.886   0.714  -1.685  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.491   0.769  -0.773  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.358   2.131  -0.730  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.273  -1.654   0.008  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.838  -1.347   1.708  1.00  0.00           H  
HETATM   23  H12 UNL     1      -4.040  -1.486   1.694  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.548  -1.094  -1.445  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.901  -1.368  -1.872  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   10
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8    9   21   22
CONECT    9   23
CONECT   10   11   11   24
CONECT   11   25
END
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SMILES for HMDB0034846 (2-(4-Methylphenyl)-1-propanol)

CC(CO)C1=CC=C(C)C=C1
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INCHI for HMDB0034846 (2-(4-Methylphenyl)-1-propanol)

InChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-6,9,11H,7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(P-Tolyl)-1-propanolHMDB
b,4-Dimethylbenzeneethanol, 9ciHMDB
beta,4-Dimethyl-benzeneethanolHMDB
P,beta-Dimethyl-phenethyl alcoholHMDB
P-Cymen-9-olHMDB
P-Cymen-9-ol, 8ciHMDB
Chemical FormulaC10H14O
Average Molecular Weight150.221
Monoisotopic Molecular Weight150.104465071
IUPAC Name2-(4-methylphenyl)propan-1-ol
Traditional Name2-(4-methylphenyl)propan-1-ol
CAS Registry Number4371-50-0
SMILES
CC(CO)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-6,9,11H,7H2,1-2H3
InChI KeyCLFDIFDNDWRHJF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point215.00 to 216.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1687 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.289 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB013412
KNApSAcK IDC00037604
Chemspider ID86073
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95376
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1418721
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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