Hmdb loader

Showing metabocard for 1-Phenyl-1-propanol (HMDB0031627)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:28 UTC
Update Date2023-02-21 17:21:02 UTC
HMDB IDHMDB0031627
Secondary Accession Numbers
  • HMDB31627
Metabolite Identification
Common Name1-Phenyl-1-propanol
Description1-Phenyl-1-propanol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-Phenyl-1-propanol is a sweet, balsam, and floral tasting compound. Based on a literature review a significant number of articles have been published on 1-Phenyl-1-propanol.
Structure
Data?1677000062
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031627 (1-Phenyl-1-propanol)


  Mrv0541 05061306022D          

 10 10  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
    0.0000    2.4750    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
    1.4289    0.0000    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
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031627 (1-Phenyl-1-propanol)

HMDB0031627
     RDKit          3D
1-Phenyl-1-propanol
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.1364    1.1066   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.2655    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -0.8702    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -1.7332   -0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -0.4330    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -1.4138    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -1.0969   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    0.2151    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    1.1830    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    0.8904    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.9901   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    0.8417   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    2.2011   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.1734    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    0.9046    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -1.4367    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -1.3867   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -2.4594   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641   -1.8987   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862    0.4577   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    2.2092    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.6369    0.7788 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0031627 (1-Phenyl-1-propanol)


  Mrv0541 05061306022D          

 10 10  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
    0.0000    2.4750    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
    1.4289    0.0000    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
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031627

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3

> <INCHI_KEY>
DYUQAZSOFZSPHD-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.785228770308823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylpropan-1-ol

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.1449934683333334

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.494065281552505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0200958458489344

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.8167

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenyl-1-propanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031627 (1-Phenyl-1-propanol)

HMDB0031627
     RDKit          3D
1-Phenyl-1-propanol
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.1364    1.1066   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.2655    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -0.8702    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -1.7332   -0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -0.4330    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -1.4138    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -1.0969   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    0.2151    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    1.1830    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    0.8904    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.9901   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    0.8417   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    2.2011   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.1734    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    0.9046    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -1.4367    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -1.3867   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -2.4594   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641   -1.8987   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862    0.4577   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    2.2092    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.6369    0.7788 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
Download

PDB for HMDB0031627 (1-Phenyl-1-propanol)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7    9                                                  
CONECT    9    2    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0031627 (1-Phenyl-1-propanol)

COMPND    HMDB0031627
HETATM    1  C1  UNL     1       2.136   1.107  -0.558  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.057   0.266   0.664  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.085  -0.870   0.568  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.402  -1.733  -0.456  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.313  -0.433   0.398  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.247  -1.414   0.091  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.572  -1.097  -0.085  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.951   0.215   0.051  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.008   1.183   0.358  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.673   0.890   0.539  1.00  0.00           C  
HETATM   11  H1  UNL     1       1.260   0.990  -1.238  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.043   0.842  -1.142  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.220   2.201  -0.346  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.058  -0.173   0.871  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.818   0.905   1.534  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.138  -1.437   1.526  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.972  -1.387  -1.289  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.940  -2.459  -0.017  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.264  -1.899  -0.325  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.986   0.458  -0.087  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.305   2.209   0.464  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.070   1.637   0.779  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    5   16
CONECT    4   17
CONECT    5    6    6   10
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   22
END
Download

SMILES for HMDB0031627 (1-Phenyl-1-propanol)

CCC(O)C1=CC=CC=C1
Download

INCHI for HMDB0031627 (1-Phenyl-1-propanol)

InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
alpha-Ethylbenzyl alcoholMeSH
a-Ethylbenzenemethanol, 9ciHMDB
a-Ethylbenzyl alcoholHMDB
a-HydroxypropylbenzeneHMDB
EjibilHMDB
EthylphenylcarbinolHMDB
FelicurHMDB
FEMA 2884HMDB
LivonalHMDB
Other proprietary namesHMDB
PhenycholonHMDB
SH 261HMDB
1-Phenyl-1-propanolMeSH
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name1-phenylpropan-1-ol
Traditional Name1-phenyl-1-propanol
CAS Registry Number93-54-9
SMILES
CCC(O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
InChI KeyDYUQAZSOFZSPHD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point103.00 °C. @ 14.00 mm HgThe Good Scents Company Information System
Water Solubility0.6 g/L @ 20 °C (exp)The Good Scents Company Information System
LogP1.919 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.25 g/LALOGPS
logP2.03ALOGPS
logP2.14ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)14.49ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.82 m³·mol⁻¹ChemAxon
Polarizability15.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.21131661259
DarkChem[M-H]-126.22431661259
DeepCCS[M+H]+129.94630932474
DeepCCS[M-H]-126.29130932474
DeepCCS[M-2H]-163.70930932474
DeepCCS[M+Na]+138.90230932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+124.632859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+135.032859911
AllCCS[M-H]-130.732859911
AllCCS[M+Na-2H]-132.432859911
AllCCS[M+HCOO]-134.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.4.99 minutes32390414
Predicted by Siyang on May 30, 202213.3034 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.65 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid30.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2007.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid461.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid170.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid285.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid199.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid525.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid627.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)119.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1107.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid395.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1298.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid372.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid366.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate412.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA350.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water23.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Phenyl-1-propanolCCC(O)C1=CC=CC=C11882.0Standard polar33892256
1-Phenyl-1-propanolCCC(O)C1=CC=CC=C11139.9Standard non polar33892256
1-Phenyl-1-propanolCCC(O)C1=CC=CC=C11169.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Phenyl-1-propanol,1TMS,isomer #1CCC(O[Si](C)(C)C)C1=CC=CC=C11220.6Semi standard non polar33892256
1-Phenyl-1-propanol,1TBDMS,isomer #1CCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C11428.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-1-propanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9600000000-e5e8f21c2cbdab274a982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-1-propanol GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9800000000-9c2dc2c965faf76269282017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-1-propanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-1-propanol 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 - 1-Phenyl-1-propanol 10V, Positive-QTOFsplash10-014r-0900000000-5b68768cf41e68e8b49f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 20V, Positive-QTOFsplash10-014r-3900000000-825ff1c57bbf8e0fe8a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 40V, Positive-QTOFsplash10-00mo-9300000000-9c9fec39f403821f15622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 10V, Negative-QTOFsplash10-000i-0900000000-c34ce11160ac3f5912e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 20V, Negative-QTOFsplash10-000i-2900000000-9df0cf2204dbe6176d1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 40V, Negative-QTOFsplash10-004i-9300000000-601120ccc49a056d6b732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 10V, Positive-QTOFsplash10-00kf-9700000000-abdf1bfbc5406d2e1fad2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 20V, Positive-QTOFsplash10-0006-9000000000-cf421bb60d51f4a453a22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 40V, Positive-QTOFsplash10-004l-9000000000-3b3678feedcc51a4fb4a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 10V, Negative-QTOFsplash10-000i-0900000000-94a0103053c1314e4c1f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 20V, Negative-QTOFsplash10-0550-8900000000-43247a698fc443d997e02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanol 40V, Negative-QTOFsplash10-004i-9000000000-80ad1babe4e18095c6462021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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+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 IDFDB008267
KNApSAcK IDNot Available
Chemspider ID21105989
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7147
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1000941
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.. .