Record Information
Version1.0
Creation date2010-04-08 22:08:15 UTC
Update date2019-11-26 03:03:13 UTC
Primary IDFDB008789
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methylphenol
DescriptionPresent in blackcurrant buds, asparagus, cooked cured pork, black tea, fermented tea, yellow passion fruit juice, malt, peated malt, kumazasa (Sasa albo-marginata), lamb's lettuce, squid and cuttlefish. Flavouring ingredient. 4-Methylphenol is found in many foods, some of which are animal foods, cereals and cereal products, tamarind, and tarragon.
CAS Number106-44-5
Structure
Thumb
Synonyms
SynonymSource
1-Hydroxy-4-methylbenzenebiospider
1-Methyl-4-hydroxybenzenebiospider
4-(Pentafluorosulfanyl)phenolHMDB
4-Cresolbiospider
4-Hydroxytoluenebiospider
4-Methyl phenolHMDB
4-Methyl-phenolHMDB
FEMA 2337db_source
P-CresolChEBI
p-Cresol, 8CIdb_source
p-Cresylatebiospider
p-Cresylic aciddb_source
p-Hydroxytoluenedb_source
P-KresolChEBI
p-Methyl phenolbiospider
p-Methylhydroxybenzenebiospider
P-MethylphenolChEBI
p-Oxytoluenebiospider
p-Toluolbiospider
p-Tolyl alcoholbiospider
Para-cresolbiospider
Para-cresylic acidbiospider
Paracresolbiospider
Paramethyl phenolHMDB
Phenol, 4-methyl-biospider
Taurylic aciddb_source
Predicted PropertiesNot Available
Chemical FormulaC7H8O
IUPAC name
InChI IdentifierInChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
InChI KeyIWDCLRJOBJJRNH-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=C(O)C=C1
Average Molecular Weight108.1378
Monoisotopic Molecular Weight108.057514878
Classification
ClassificationNot classified
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Indirect biological role:

Environmental role:

Industrial application:

Foods
  • Dairy products
  • Eggs
  • Meats
  • Grains:

    Nuts and legumes:

    Physico-Chemical Properties - Experimental
    Physico-Chemical Properties - Experimental
    PropertyValueReference
    Physical stateSolid
    Physical DescriptionNot Available
    Mass CompositionC 77.75%; H 7.46%; O 14.80%DFC
    Melting PointMp 36°DFC
    Boiling PointBp11 90°DFC
    Experimental Water Solubility21.5 mg/mL at 25 oCYALKOWSKY,SH & HE,Y (2003)
    Experimental logP1.94HANSCH,C ET AL. (1995)
    Experimental pKapKa 10.27 (25°)DFC
    Isoelectric pointNot Available
    ChargeNot Available
    Optical RotationNot Available
    Spectroscopic UV DataNot Available
    Densityd204 1.03DFC
    Refractive IndexNot Available
    Spectra
    Spectra
    EI-MS/GC-MSNot Available
    MS/MSNot Available
    NMRNot Available
    ChemSpider ID13839082
    ChEMBL IDCHEMBL16645
    KEGG Compound IDC01468
    Pubchem Compound ID2879
    Pubchem Substance IDNot Available
    ChEBI ID17847
    Phenol-Explorer IDNot Available
    DrugBank IDDB01688
    HMDB IDHMDB01858
    CRC / DFC (Dictionary of Food Compounds) IDDXH45-J:DXH45-J
    EAFUS ID772
    Dr. Duke IDCRESOL|P-CRESOL
    BIGG IDNot Available
    KNApSAcK IDC00002645
    HET IDPCR
    Food Biomarker OntologyNot Available
    VMH IDNot Available
    Flavornet ID106-44-5
    GoodScent IDrw1003851
    SuperScent ID2879
    Wikipedia IDP-Cresol
    Phenol-Explorer Metabolite IDNot Available
    Duplicate IDSNot Available
    Old DFC IDSNot Available
    Associated Foods
    FoodContent Range AverageReference
    FoodReference
    Biological Effects and Interactions
    Health Effects / Bioactivities
    DescriptorIDDefinitionReference
    allelochemicDUKE
    anti mutagenicDUKE
    anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
    cancer preventive35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
    flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
    hemolyticDUKE
    irritantDUKE
    parasiticideDUKE
    pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
    rodenticide33288 A substance used to destroy rodent pests.DUKE
    EnzymesNot Available
    PathwaysNot Available
    MetabolismNot Available
    BiosynthesisNot Available
    Organoleptic Properties
    Flavours
    FlavorCitations
    medicine
    1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
    phenol
    1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
    smoke
    1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
    medicinal
    1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
    phenolic
    1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
    narcissus
    1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
    animal
    1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
    mimosa
    1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
    Files
    MSDSshow
    References
    Synthesis ReferenceNot Available
    General ReferenceNot Available
    Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
    — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.