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Fragrance Demo Formulas    Flavor Demo Formulas
4-methylbenzaldehyde (Click)
CAS Number: 104-87-0
ECHA EC Number:203-246-9
Beilstein Number: 0385772
MDL: MFCD00006954
FEMA Number: 3068
CoE Number: 115
XlogP3: 2.10 (est)
Molecular Weight: 120.15096000
Formula: C8 H8 O
BioActivity Summary: listing
NMR Predictor: Predict
Category: flavor and fragrance agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
IBM Patents: Obtain
Pubchem Patents: Search
PubMed: Search
NCBI: Search
Read: Under the conditions of intended use - New developments in the FEMA GRAS program and the safety assessment of flavor ingredients
Read: A GRAS assessment program for flavor ingredients
Read: Sensory testing for flavorings with modifying properties. Food Technology
Read: Criteria for the safety evaluation of flavoring substances
Read: A procedure for the safety evaluation of natural flavor complexes used as ingredients in food: essential oils
Read: FEMA Expert Panel: 30 Years of safety evaluation for the flavor industry
Read: Consumption ratio and food predominance of flavoring materials
Flavis Number: 05.029 (Old)
EU SANCO Food Flavourings: 05.029  p-tolualdehyde

FEMA Number: 3068  p-tolualdehyde
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Physical Properties:
Appearance: pale yellow clear oily liquid (est)
Assay: 97.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 1.01200 to 1.01800 @  25.00 °C.
Pounds per Gallon - (est).: 8.421 to  8.471
Refractive Index: 1.54200 to 1.54800 @  20.00 °C.
Optical Rotation: -2.00 to +1.00
Melting Point: -6.00 °C. @ 760.00 mm Hg
Boiling Point: 204.00 to  205.00 °C. @ 760.00 mm Hg
Acid Value: 2.00 max. KOH/g
Vapor Pressure: 0.263000 mm/Hg @ 25.00 °C.
Vapor Density: 4.2 ( Air = 1 )
Flash Point: 176.00 °F. TCC ( 80.00 °C. )
logP (o/w): 2.100 (est)
Shelf Life: 24.00 month(s) or longer if stored properly.
Storage: store in cool, dry place in tightly sealed containers, protected from heat and light. store under nitrogen.
Storage: store under nitrogen.
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Organoleptic Properties:
Odor Type: fruity
Odor Strength: high ,
recommend smelling in a 5.00 % solution or less
Odor Description:
at 5.00 % in dipropylene glycol. 
fruity cherry deep phenolic
Substantivity: 120 Hour(s)
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: masking agents
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Safety Information:
Most important hazard(s):
Xn - Harmful.
  R 22 - Harmful if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Oral/Parenteral Toxicity:
  oral-rat LD50  1600 mg/kg
National Technical Information Service. Vol. OTS0533443

intraperitoneal-rat LD50  800 mg/kg
National Technical Information Service. Vol. OTS0533443

oral-mouse LD50  3200 mg/kg
National Technical Information Service. Vol. OTS0533443

intraperitoneal-mouse LD50  400 mg/kg
National Technical Information Service. Vol. OTS0533443

Dermal Toxicity:
  skin-rat LD50 2500 mg/kg
National Technical Information Service. Vol. OTS0533443

Inhalation Toxicity:
  inhalation-rat LC > 2200 mg/m3
National Technical Information Service. Vol. OTS0533443

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Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for para-tolualdehyde usage levels up to:
  0.8000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 160.00 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 9100 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 15.0300017.74000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): --
Edible ices, including sherbet and sorbet (03.0): --
Processed fruit (04.1): --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 56.26000111.20000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 25.8200033.56000
Meat and meat products, including poultry and game (08.0): --
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): --
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): --
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 9.9100013.29000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 6.2300012.70000
Ready-to-eat savouries (15.0): --
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): --
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Safety References:
European Food Safety Athority(efsa): Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
Flavor & Extract Manufacturers Association (FEMA) reference(s):
The FEMA GRAS assessment of benzyl derivatives used as flavor ingredients.View pdf
EPI System: View Calculate predicted properties
NLM Hazardous Substances Data Bank: Search
Chemical Carcinogenesis Research Information System: Search
Toxicology Citations: Search
Env. Mutagen Info. Center: Search
EPA Substance Registry Services (TSCA): 104-87-0
EPA ACToR: Toxicology Data
National Institute of Allergy and Infectious Diseases: Data
WGK Germany:1
DTP/NCI: 2224
Chemidplus: 0000104870
RTECS: CU7034500 for cas# 104-87-0
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NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 104-87-0
Pubchem (cid): 7725
Pubchem (sid): 134970670
Pherobase Floral: View
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
Metabolomics Database: Search
UM BBD: Search
HMDB (The Human Metabolome Database): HMDB29638
Export Tariff Code: 2912.29.0090
Haz-Map: View
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Wikipedia: View
RSC Learn Chemistry: View
grades: technical; pure.
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Potential Blenders and core components note
2-acetyl-5-methyl furanFL/FR
 allyl 2-ethyl butyrateFL/FR
 allyl benzoateFR
 allyl isovalerateFL/FR
bitter almond oilFL/FR
isoamyl 2-methyl butyrateFL/FR
isoamyl acetateFL/FR
 amyl butyrateFL/FR
isoamyl butyrateFL/FR
isoamyl formateFL/FR
 anise seed oil colombiaFL/FR
para-anisyl acetateFL/FR
para-anisyl nitrileFR
para-anisyl propionateFL/FR
 benzaldehyde / methyl anthranilate schiff's baseFR
 benzaldehyde glycrol acetalFL/FR
siam benzoin resinoidFL/FR
 benzyl acetateFL/FR
 benzyl cinnamateFL/FR
 benzyl formateFL/FR
 benzyl isoeugenolFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
 bread thiopheneFL/FR
isobutyl benzoateFL/FR
isobutyl propionateFL/FR
 cassia bark oil chinaFL/FR
 cherry oxyacetateFL/FR
 cherry pentenoateFL/FR
 cherry propanolFL/FR
 cinnamon bark oil ceylonFL/FR
 cinnamon leaf oil ceylonFL/FR
 cinnamyl alcoholFL/FR
 cinnamyl isovalerateFL/FR
 clove bud oilFL/FR
 cyclohexyl cinnamateFL/FR
 cyclohexyl formateFL/FR
 cyclohexyl isovalerateFL/FR
 decyl formateFR
 dimethyl anthranilateFL/FR
2,4-dimethyl benzaldehydeFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 ethyl 2-phenyl-3-furoateFL
 ethyl acetateFL/FR
 ethyl acetoacetateFL/FR
 ethyl benzoateFL/FR
 ethyl benzoyl acetateFL/FR
 ethyl butyrateFL/FR
 ethyl cinnamateFL/FR
 ethyl formateFL/FR
 ethyl heptanoateFL/FR
 ethyl maltolFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl nonanoateFL/FR
 ethyl phenyl acetateFL/FR
 ethyl propionateFL/FR
 ethyl valerateFL/FR
 ethyl vanillinFL/FR
 geranium oil bourbonFL/FR
 geranyl propionateFL/FR
 heliotropyl acetoneFL/FR
 heliotropyl alcoholFL/FR
 heptyl butyrateFL/FR
 heptyl isobutyrateFL/FR
 jasmin absolute egypt (from concrete)FL/FR
 lemon oil c.p. californiaFL/FR
 linalyl isobutyrateFL/FR
 methyl (E)-cinnamateFL/FR
 methyl cinnamateFL/FR
 methyl furfuracrylateFL
 nutty cyclohexenoneFL/FR
 octyl heptanoateFL/FR
 octyl hexanoateFL/FR
sweet orange peel oil c.p. brazilFL/FR
 petitgrain oil paraguayFL/FR
 phenethyl formateFL/FR
 phenethyl isobutyrateFL/FR
3-phenyl propionaldehydeFL/FR
 allspice berry oilFL/FR
 powdery ketoneFL
 propyl acetateFL/FR
 raspberry ketoneFL/FR
 raspberry ketone methyl etherFL/FR
 rhodinyl formateFL/FR
 rhodinyl isovalerateFL/FR
 rose absolute (rosa damascena) bulgariaFL/FR
 strawberry glycidate 1 (aldehyde C-16 (so-called))FL/FR
 styrax resinoid (liquidambar styraciflua)FL/FR
 terpinyl butyrateFL/FR
 tonka furanoneFL/FR
gamma-undecalactone (aldehyde C-14 (so-called))FL/FR
para-vanillic acidFL/FR
 vanillyl acetateFL/FR
 vanillylidene acetoneFL/FR
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Potential Uses:
 almond bitterFL/FR
 almond blossom 
 berry jamFR
 cherry blackFR
 cherry blossomFR
 cherry brandyFL
 cherry maraschinoFL
 cherry wildFL
 chocolate cocoa 
 crabapple blossomFR
 currant redFR
 frangipanni plumeriaFR
 fruit jam 
 fruit juicy fruit 
 fruit punch 
 fruit tropical fruit 
 hay new mown hay foin coupeFR
 licorice red licorice 
 lilac lilas syringaFR
 marigold tageteFL/FR
 passion fruitFR
 plum blossom 
 plum brandy 
 rose wild rose 
 sweet peaFR
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Natural Occurrence in: note
 featherfew leaf oil @ trace%
Data  GC  GRIN Trop Picture
 ficus condensa
GRIN Trop Picture
 ficus deltoidea
GRIN Trop Picture
 honey - up to 0.004 mg/kg
 tea - up to 0.3 mg/kg
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 benzaldehyde, 4-methyl-
p-cresyl aldehyde
para-cresyl aldehyde
p-formyl toluene
para-formyl toluene
4-methyl benzaldehyde
p-methyl benzaldehyde
para-methyl benzaldehyde
p-methylbenzaldehyde R
p-toluyl aldehyde
para-toluyl aldehyde
p-tolyl aldehyde
para-tolyl aldehyde
para-tolyl aldehyde extra
 tolyl aldehyde para
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US Patents: 8,188,023 - 4-alkyl cyclohexanepropanal compounds and their use in perfume compositions
PubMed: Anti-allergic inflammatory activities of compounds of amomi fructus.
PubMed: Optical, vibrational, NBO, first-order molecular hyperpolarizability and Hirshfeld surface analysis of a nonlinear optical chalcone.
PubMed: Evaluation of benzaldehyde derivatives from Morinda officinalis as anti-mite agents with dual function as acaricide and mite indicator.
PubMed: A determinant of odorant specificity is located at the extracellular loop 2-transmembrane domain 4 interface of an Anopheles gambiae odorant receptor subunit.
PubMed: Experimental and DFT studies on the vibrational and electronic spectra of 9-p-tolyl-9H-carbazole-3-carbaldehyde.
PubMed: Chiral sulfoxides in the enantioselective allylation of aldehydes with allyltrichlorosilane: a kinetic study.
PubMed: Synthesis of aryl group-modified DIOP dioxides (Ar-DIOPOs) and their application as modular Lewis base catalysts.
PubMed: Identification and synthesis of by-products found in 4-methylthioamphetamine (4-MTA) produced by the Leuckart method.
PubMed: Photoprotecting action and phytochemical analysis of a multiple radical scavenger lipophilic fraction obtained from the leaf of the seagrass Thalassia testudinum.
PubMed: Synthesis and antiviral evaluation of new N-acylhydrazones containing glycine residue.
PubMed: Probing the catalytic potential of chloro nitrosyl rhenium(I) complexes.
PubMed: Picolylamine as an organocatalyst template for highly diastereo- and enantioselective aqueous aldol reactions.
PubMed: Mono(NCN-pincer palladium)-metalloporphyrin catalysts: evidence for supramolecular bimetallic catalysis.
PubMed: Simultaneous production of p-tolualdehyde and hydrogen peroxide in photocatalytic oxygenation of p-xylene and reduction of oxygen with 9-mesityl-10-methylacridinium ion derivatives.
PubMed: 4-Formyl-3-p-tolyl-sydnone.
PubMed: Possible anti-oxidant and neuroprotective mechanisms of zolpidem in attenuating typical anti-psychotic-induced orofacial dyskinesia: a biochemical and neurochemical study.
PubMed: A new synthesis of 2-sulfanyl allylic alcohols and alpha-sulfanyl ketones from carbonyl compounds and 1-chloroalkyl p-tolyl sulfoxides with carbon-carbon bond-formation.
PubMed: Photochemistry of 2-alkoxymethyl-5-methylphenacyl chloride and benzoate.
PubMed: Phenols and lignans from Chenopodium album.
PubMed: Rh(I)-catalyzed cyclization of 1-arylprop-2-yn-1-ol derivatives utilizing rhodium 1,4-migration.
PubMed: A general method for the preparation of N-sulfonyl aldimines and ketimines.
PubMed: Development of new synthetic methods with aryl 1-chlorovinyl sulfoxides.
PubMed: Reaction of magnesium alkylidene carbenoids with lithium alpha-sulfonyl carbanions: a novel synthesis of tri- and tetra-substituted allenes from 1-chlorovinyl p-tolyl sulfoxides and sulfones.
PubMed: [A study on chemical constituents in the herb of Mentha spicata].
PubMed: More potent inhibition of human CYP2A6 than mouse CYP2A5 enzyme activities by derivatives of phenylethylamine and benzaldehyde.
PubMed: Direct observation of aldehyde insertion into rhodium-aryl and -alkoxide complexes.
PubMed: A new and efficient method for the selective olefination of aldehydes with ethyl diazoacetate catalyzed by an iron(II) porphyrin complex.
PubMed: Alcohol and Aldehyde Adducts of Zinc Thiolates: Structural Modeling of Alcoholdehydrogenase.
PubMed: Total synthesis of (-)-incrustoporin.
PubMed: Extremely Efficient Chiral Induction in Conjugate Additions of p-Tolyl alpha-Lithio-beta-(trimethylsilyl)ethyl Sulfoxide and Subsequent Electrophilic Trapping Reactions.
PubMed: Total Synthesis of (-)-Maytansinol.
PubMed: Oxidation of tolualdehydes to toluic acids catalyzed by cytochrome P450-dependent aldehyde oxygenase in the mouse liver.
PubMed: Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum Fabricius (Ixodidae). I. Receptors within the Haller's organ capsule.
PubMed: Beclobrinic acid--a new hypolipidemic agent--inhibits in vitro human platelet activation by blocking prostaglandin synthesis.
PubMed: Interaction of 4-methylbenzaldehyde with rabbit pulmonary cytochrome P-450 in the intact animal, microsomes, and purified systems. Destructive and protective reactions.
PubMed: Thermal oxidative degradation studies of phosphate esters.
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Picture of molecule
Similar Items: note
tolualdehydes (mixed o/m/p)
Soluble in:
 water, 2270 mg/L @ 25 °C (exp)
Insoluble in:
 non-discoloring in most media
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