tolualdehydes (mixed o/m/p)
 
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InChI :InChI=1/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
InChIKey :OVWYEQOVUDKZNU-UHFFFAOYAY
SMILES :O=Cc1cccc(c1)C
(EINECS) number :215-615-1
cas number :1334-78-7
fema number :3068
coe number :115
jecfa number :866
fl. number :05.027
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
molecular weight : 120.1485200
formula :C8 H8 O
 
 
IUPAC name :2-methylbenzaldehyde
InChI :InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
InChIKey :BTFQKIATRPGRBS-UHFFFAOYAR
SMILES :CC1=CC=CC=C1C=O
(EINECS) number :208-452-2
cas number :529-20-4
fema number :3068
coe number :115
fl. number :05.026
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
formula :C8 H8 O
BioActivity Analysis :405308
 
 
IUPAC name :3-methylbenzaldehyde
InChI :InChI=1/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
InChIKey :BOHCMQZJWOGWTA-UHFFFAOYAY
SMILES :CC1=CC=CC(=C1)C=O
(EINECS) number :210-632-0
cas number :620-23-5
fema number :3068
coe number :115
fl. number :05.028
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
formula :C8 H8 O
BioActivity Analysis :68084
 
 
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
(EINECS) number :203-246-9
cas number :104-87-0
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
formula :C8 H8 O
BioActivity Analysis :68908
 
 
export tariff code :unspecified
fda reg :unspecified
 
organoleptics :
odor type :fruity
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description :
at 1.00 % in dipropylene glycol.  		sweet cherry chemical coumarin powdery
properties :
appearence :colorless clear liquid
additional assay information :sum of o,m,p isomers
Food Chemicals Codex Listed :No
specific gravity :1.01900 to 1.02900 @ 25.00 °C.
pounds per gallon - calc. : 8.479 to 8.562
refractive index :1.54000 @ 20.00 °C.
boiling point : 204.00 to 205.00 °C. @ 760.00 mm Hg
acid value : 5.00  max.  KOH/g
logp : 2.26
safety :
Oral Toxicity(LD50) : Oral-Rat    2250.00  mg/kg    (Moreno, 1973w)
Dermal Toxicity(LD50) : Not determined
Maximised Survey-derived Daily Intakes (MSDI-EU) :230.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :1100.00 (μg/capita/day)
flash point ( Deg. F. ) : 176.00  °F.  TCC  ( 80.00 °C. )
recommendation for tolualdehydes (mixed o/m/p) usage levels up to :
  4.0000 % in the fragrance concentrate.
recommendation for tolualdehydes (mixed o/m/p) usage levels up to :
  430.0000 ppm in the flavor.
safety links :
 
 
(EINECS) number :215-615-1
chemidplus :001334787
EPA Substance Registry Services :1334-78-7
NLM Chemical Carcinogenesis Research Information System :1334-78-7
NLM Developmental and Reproductive Toxicity :1334-78-7
NLM Env. Mutagen Info. Center :1334-78-7
NLM GENetic TOXicology :1334-78-7
 
 
(EINECS) number :208-452-2
chemidplus :000529204
EPA Substance Registry Services :529-20-4
NLM Chemical Carcinogenesis Research Information System :529-20-4
NLM Developmental and Reproductive Toxicity :529-20-4
NLM Env. Mutagen Info. Center :529-20-4
NLM GENetic TOXicology :529-20-4
dtp/nci :103152
 
 
(EINECS) number :210-632-0
chemidplus :000620235
EPA Substance Registry Services :620-23-5
NLM Chemical Carcinogenesis Research Information System :620-23-5
NLM Developmental and Reproductive Toxicity :620-23-5
NLM Env. Mutagen Info. Center :620-23-5
NLM GENetic TOXicology :620-23-5
dtp/nci :1244
 
 
(EINECS) number :203-246-9
RTECS :CU7034500 for 104-87-0
chemidplus :000104870
EPA Substance Registry Services :104-87-0
NLM Chemical Carcinogenesis Research Information System :104-87-0
NLM Developmental and Reproductive Toxicity :104-87-0
NLM Env. Mutagen Info. Center :104-87-0
NLM GENetic TOXicology :104-87-0
dtp/nci :2224
EPI System :view
other :
references :
jecfa number :866
fl. number :05.027
pubchem :158206
fl. number :05.026
pubchem :154023
NIST Chemistry WebBook :2006517433
fl. number :05.028
pubchem :155419
NIST Chemistry WebBook :1652019946
fl. number :05.029
pubchem :150815
NIST Chemistry WebBook :3774970022
synonyms :
 cresyl aldehyde (mixed 2,3,4)
 methyl benzaldehyde (mixed 2,3,4)
 tolualdehyde isomers
 tolualdehydes
 tolualdehydes (mixed o/m/p)
 toluene carboxaldehyde (mixed 2,3,4)
 toluic aldehyde (mixed 2,3,4)
 tolyl aldehyde (mixed 2,3,4)
soluble in :
 alcohol
 water, 1180 mg/L @ 25C
insoluble in :
 water
(odor and/or flavor) blends with :
 acetanisole
2-acetyl-5-methyl furan
 allyl 2-ethyl butyrate
 allyl benzoate
 allyl isovalerate
 almond oil bitter
isoamyl 2-methyl butyrate
 amyl butyrate
 anisonitrile
para-anisyl acetate
para-anisyl propionate
 benzaldehyde
 benzaldehyde / methyl anthranilate schiff's base
 benzaldehyde glycrol acetal
 benzyl cinnamate
 bread thiophene
 butyrophenone
 cherry oxyacetate
 cherry pentenoate
 cherry propanol
 cinnamyl isovalerate
 cyclohexyl cinnamate
 cyclohexyl formate
2,4-dimethyl benzaldehyde
 ethyl 2-phenyl-3-furoate
 ethyl benzoyl acetate
 ethyl methyl-para-tolyl glycidate
 heliotropyl alcohol
 heptyl isobutyrate
2'-hydroxyacetophenone
(E)-para-methoxycinnamaldehyde
para-methoxycinnamaldehyde
 methyl (E)-cinnamate
 methyl cinnamate
 methyl furfuracrylate
3-methyl-2-buten-1-al
 nutty cyclohexenone
laevo-perillaldehyde
 phthalide
 powdery ketone
 raspberry ketone methyl ether
meta-tolyl aldehyde
para-tolyl aldehyde
 tonka furanone
 vanillic acid
 vanillyl acetate
 vanillylidene acetone
(odor and/or flavor) used in :
 almond
 cherry black cherry
 cherry maraschino cherry
 chocolate
 heliotrope
 powder
 vanilla
natural occurrence in :
beef
cider
coffee



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Html Last modified 11/23/2008