para-tolyl aldehyde
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IUPAC name :4-methylbenzaldehyde
InChI :InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
InChIKey :FXLOVSHXALFLKQ-UHFFFAOYAK
SMILES :CC1=CC=C(C=C1)C=O
cas number :104-87-0
(EINECS) number :203-246-9
beilstein number :0385772
fema number :3068
coe number :115
fl. number :05.029
molar refractivity :37.83 ± 0.3 cm3
parachor :289.9 ± 4.0 cm3
index of refraction :1.557 ± 0.02
surface tension :37.2 ± 3.0 dyne/cm
density :1.023 ± 0.06 g/cm3
polarizability :14.99 ± 0.5 10-24cm3
XlogP : 2.20
molecular weight : 120.1485200 (IUPAC)
formula :C8 H8 O
BioActivity Analysis :68908
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
BASF :p-Methylbenzaldehyde R
≥ 98% (CGC)
Odor:  Floral, fruity, sweet, spicy
Berje :para-Tolyl Aldehyde
Citrus and Allied Essences :para-Tolyl Aldehyde Extra
Odor:  bitter almond like
Fleurchem :para-tolyl aldehyde
Inoue :P-TOLUALDEHYDE
Moellhausen :p-toluylaldehyde
nature identical kosher
Odor:  sweet aromatic, bitter almond and cherry notes
Penta :para-tolualdehyde
SAFC Global® :p-Tolualdehyde
≥97%, Kosher
Odor:  cherry
Vigon :Tolyl Aldehyde para Methyl Benzaldehyde
Odor:  Floral, fruity, sweet, spicy

organoleptics :
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
Luebke, William tgsc, (1996)
odor sample from :Ungerer & Company, Inc.
substantivity :120  Hour(s)

properties :
appearence :pale yellow clear oily liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.01200 to 1.01800 @ 25.00 °C.
pounds per gallon - calc. : 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 :0.25000 mm/Hg @ 25.00 °C.
vapor density :4.2 ( Air = 1 )
flash point : 176.00  °F.  TCC  ( 80.00 °C. )
logP (o/w) : 2.10
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.

safety :
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 Toxicity(LD50) : 
  Oral-Rat    1600.00  mg/kg
National Technical Information Service. Vol. OTS0533443

Intraperitoneal-Rat    800.00  mg/kg
National Technical Information Service. Vol. OTS0533443

Oral-Mouse    3200.00  mg/kg
National Technical Information Service. Vol. OTS0533443

Intraperitoneal-Mouse    400.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  2500.00  mg/kg
National Technical Information Service. Vol. OTS0533443

Skin-Rat  2500.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 

safety in use :
Category :flavor and fragrance agents
 
recommendation for para-tolyl aldehyde fragrance usage levels up to :
  0.8000 % in the fragrance concentrate.

safety references :
msds :msds
EPI System :view
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
4-methylbenzaldehyde
(EINECS) number :203-246-9
RTECS :CU7034500 for cas# 104-87-0
chemidplus :000104870
EPA Substance Registry Services :104-87-0
dtp/nci :2224

references :
 
4-methylbenzaldehyde
fl. number :05.029
NIST Chemistry WebBook :3774970022
pubchem :150815

Cosmetics :
Cosmetic uses : masking agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
 C of A
synonyms :
para-cresyl aldehyde
para-formyl toluene
4-methyl benzaldehyde
para-methyl benzaldehyde
4-methylbenzaldehyde
4-tolualdehyde
para-tolualdehyde
para-toluyl aldehyde
para-tolyl aldehyde

soluble in :
 alcohol
 water, 2270 mg/L @ 25C

insoluble in :
 water

stability :
 non-discoloring in most media

potential blenders :    note
 acetanisoleFL/FR
2-acetyl-5-methyl furanFL/FR
 allyl 2-ethyl butyrateFL
 allyl benzoateFR
 allyl isovalerateFL/FR
 almond oil bitterFL/FR
isoamyl 2-methyl butyrateFL/FR
isoamyl acetateFL/FR
 amyl butyrateFL/FR
isoamyl butyrateFL/FR
isoamyl formateFL/FR
para-anisaldehydeFL/FR
 anise seed oilFL/FR
 anisonitrileFR
para-anisyl acetateFL/FR
para-anisyl propionateFL/FR
 benzaldehydeFL/FR
 benzaldehyde / methyl anthranilate schiff's baseFR
 benzaldehyde glycrol acetalFL/FR
 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
 butyrophenoneFL/FR
 cassia bark oilFL/FR
 cherry oxyacetateFL/FR
 cherry pentenoateFL/FR
 cherry propanolFL/FR
 cinnamaldehydeFL/FR
 cinnamon bark oilFL/FR
 cinnamon leaf oilFL/FR
 cinnamyl alcoholFL/FR
 cinnamyl isovalerateFL/FR
 clove bud oilFL/FR
 cyclohexyl cinnamateFL/FR
 cyclohexyl formateFL/FR
 cyclohexyl isovalerateFL/FR
 decyl formateFR
 dihydrojasmoneFL/FR
 dimethyl anthranilateFL/FR
2,4-dimethyl benzaldehydeFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 ethyl 2-phenyl-3-furoateFL/FR
 ethyl acetateFL/FR
 ethyl acetoacetateFL/FR
 ethyl benzoateFL/FR
 ethyl benzoyl acetateFL
 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
 eugenolFL/FR
 geranium oilFL/FR
 geranyl propionateFL/FR
 heliotropinFL/FR
 heliotropyl acetoneFL/FR
 heliotropyl alcoholFL/FR
 heptyl butyrateFL/FR
 heptyl isobutyrateFL/FR
2'-hydroxyacetophenoneFL/FR
 ionones 
 jasmin absoluteFL/FR
 lemon oilFL/FR
 linalyl isobutyrateFL/FR
 maltolFL/FR
(E)-para-methoxycinnamaldehydeFL/FR
para-methoxycinnamaldehydeFL/FR
 methyl (E)-cinnamateFL/FR
 methyl cinnamateFL/FR
 methyl furfuracrylateFL
 methyl ionones 
3-methyl-2-buten-1-alFL/FR
 nutty cyclohexenoneFL/FR
 octyl heptanoateFL/FR
 octyl hexanoateFL/FR
 orange oilFL/FR
laevo-perillaldehydeFL/FR
 petitgrain oilFL/FR
 phenethyl formateFL/FR
 phenethyl isobutyrateFL/FR
3-phenyl propionaldehydeFL/FR
 phthalideFL/FR
 pimento berry oilFL/FR
 powdery ketoneFL
 propyl acetateFL/FR
 raspberry ketoneFL/FR
 raspberry ketone methyl etherFL/FR
 rhodinyl formateFL/FR
 rhodinyl isovalerateFL/FR
 rose absoluteFL/FR
 strawberry glycidate 1FL/FR
 styrax resinoidFL
 terpinyl butyrateFL/FR
 tonka furanoneFL/FR
gamma-undecalactoneFL/FR
 vanillic acidFL/FR
 vanillinFL/FR
 vanillyl acetateFL/FR
 vanillylidene acetoneFL/FR

potential uses :
 aldehydic
 almond
 almond bitter almond
 almond blossom
 berry jam
 blackberry
 bouquet
 cherry
 cherry black cherry
 cherry blossom
 cherry brandy
 cherry maraschino cherry
 cherry wild cherry
 chocolate cocoa
 crabapple blossom
 cranberry
 currant red currant
 frangipanni plumeria
 fruit
 fruit jam
 fruit juicy fruit
 fruit punch
 fruit tropical fruit
 hawthorn
 hay new mown hay foin coupe
 heliotrope
 hibiscus
 licorice red licorice
 lilac lilas syringa
 marigold tagete
 mimosa wattle
 mulberry
 papaya
 passion fruit
 pepper
 plum
 plum blossom
 plum brandy
 powder
 rose wild rose
 sweet pea pois de senteur
 tropical
 tutti frutti
 vanilla

natural occurrence in :    note
data pagefeatherfew leaf oil @ trace% S
 ficus condensa S
 ficus deltoidea S



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