tolualdehydes (mixed o/m/p) 1334-78-7

tolualdehydes (mixed o/m/p)

organoleptics properties safety references cosmetics FEMA Index Home Page

Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).

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

cas number :	1334-78-7
(EINECS) number :	215-615-1
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
NMR Predictor :	Predict

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

cas number :	529-20-4
(EINECS) number :	208-452-2
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
NMR Predictor :	Predict

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

cas number :	620-23-5
(EINECS) number :	210-632-0
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
NMR Predictor :	Predict

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
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
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

172.515

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

assay :

95.00 to 100.00 % sum of isomers

additional assay information :

sum of o,m,p isomers

Food Chemicals Codex Listed :

specific gravity :

1.01300 to 1.02900 @ 25.00 °C.

pounds per gallon - calc. :

8.429 to 8.562

refractive index :

1.54000 to 1.54900 @ 20.00 °C.

boiling point :

198.00 to 201.00 °C. @ 760.00 mm Hg

acid value :

5.00 max. KOH/g

vapor pressure :

0.33500 mm/Hg @ 25.00 °C.

flash point :

176.00 °F. TCC ( 80.00 °C. )

logP (o/w) :

2.26

safety :

Human experience :

4 % solution: no irritation or sensitization.

Oral Toxicity(LD50) :

Oral-Rat 2250.00 mg/kg
(Moreno, 1973w)

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Maximised Survey-derived Daily Intakes (MSDI-EU) :

230.00 (μg/capita/day)

Maximised Survey-derived Daily Intakes (MSDI-USA) :

1100.00 (μg/capita/day)

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 references :

European Food Safety Athority(efsa) :

Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

EPI System :

view

NLM Hazardous Substances Data Bank :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

(EINECS) number :

215-615-1

chemidplus :

001334787

EPA Substance Registry Services :

1334-78-7

2-methylbenzaldehyde

(EINECS) number :

208-452-2

chemidplus :

000529204

EPA Substance Registry Services :

529-20-4

dtp/nci :

103152

3-methylbenzaldehyde

(EINECS) number :

210-632-0

chemidplus :

000620235

EPA Substance Registry Services :

620-23-5

dtp/nci :

1244

4-methylbenzaldehyde

(EINECS) number :

203-246-9

RTECS :

CU7034500 for 104-87-0

chemidplus :

000104870

EPA Substance Registry Services :

104-87-0

dtp/nci :

2224

references :

fl. number :

05.027

jecfa number :

866

pubchem :

158206

2-methylbenzaldehyde

fl. number :

05.026

NIST Chemistry WebBook :

2006517433

pubchem :

154023

3-methylbenzaldehyde

fl. number :

05.028

NIST Chemistry WebBook :

1652019946

pubchem :

155419

4-methylbenzaldehyde

fl. number :

05.029

NIST Chemistry WebBook :

3774970022

pubchem :

150815

Cosmetics :

Cosmetic uses :

perfuming agents

other :

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
	cresyl aldehyde (mixed 2,3,4)
	methyl benzaldehyde (mixed 2,3,4)
	tolualdehyde isomers
	tolualdehydes
	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
iso	amyl 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

information only - not sold by The Good Scents Company.

Top of Page The Good Scents Company Home