(±)-3-(methyl thio) heptanal

organoleptics properties safety references FEMA Index Home Page

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IUPAC name :

3-methylsulfanylheptanal

InChI :

InChI=1/C8H16OS/c1-3-4-5-8(10-2)6-7-9/h7-8H,3-6H2,1-2H3

InChIKey :

RQOSXGWCILNIKB-UHFFFAOYAO

SMILES :

CCCCC(CC=O)SC

cas number :	51755-70-5
fema number :	4183
jecfa number :	1692
fl. number :	12.273
molar refractivity :	47.25 ± 0.3 cm3
parachor :	407.3 ± 4.0 cm3
index of refraction :	1.460 ± 0.02
surface tension :	31.2 ± 3.0 dyne/cm
density :	0.930 ± 0.06 g/cm3
polarizability :	18.73 ± 0.5 10-24cm3
molecular weight :	160.2770400
formula :	C8 H16 O S
NMR Predictor :	Predict

IUPAC name :

(E)-hept-2-enal

InChI :

InChI=1/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+

InChIKey :

NDFKTBCGKNOHPJ-AATRIKPKBM

SMILES :

CCCC\C=C\C=O

cas number :	18829-55-5
% from :	5.00% to 7.00%
(EINECS) number :	242-608-0
beilstein number :	1700822
fema number :	3165
coe number :	730
jecfa number :	1360
fl. number :	05.150
molar refractivity :	34.72 ± 0.3 cm3
parachor :	306.7 ± 4.0 cm3
index of refraction :	1.427 ± 0.02
surface tension :	26.6 ± 3.0 dyne/cm
density :	0.830 ± 0.06 g/cm3
polarizability :	13.76 ± 0.5 10-24cm3
XlogP :	2.40
molecular weight :	112.1695800
formula :	C7 H12 O
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

organoleptics :

odor strength :

high ,
recommend smelling in a 0.01 % solution or less

odor description :
at 0.01 % in propylene glycol.

cooked roasted fatty green

properties :

appearence :

colorless clear liquid

assay :

92.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.94300 to 0.94700 @ 25.00 °C.

pounds per gallon - calc. :

7.847 to 7.880

refractive index :

1.46900 to 1.47500 @ 20.00 °C.

boiling point :

95.00 to 96.00 °C. @ 760.00 mm Hg

boiling point :

223.00 to 224.00 °C. @ 760.00 mm Hg

flash point :

190.00 °F. TCC ( 87.78 °C. )

logP (o/w) :

2.65

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

recommendation for (±)-3-(methyl thio) heptanal usage levels up to :

PROHIBITED : Should not be used as a fragrance ingredient.

Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).

The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link.

publication number : 22

average usual ppm

average maximum ppm

baked goods :

10.00000

50.00000

beverages(nonalcoholic) :

1.00000

10.00000

beverages(alcoholic) :

1.00000

10.00000

breakfast cereal :

cheese :

1.00000

10.00000

chewing gum :

condiments / relishes :

2.00000

10.00000

confectionery froastings :

egg products :

fats / oils :

fish products :

frozen dairy :

fruit ices :

gelatins / puddings :

granulated sugar :

gravies :

2.00000

10.00000

hard candy :

imitation dairy :

instant coffee / tea :

jams / jellies :

meat products :

3.00000

20.00000

milk products :

nut products :

other grains :

poultry :

processed fruits :

processed vegetables :

2.00000

10.00000

reconstituted vegetables :

seasonings / flavors :

5.00000

30.00000

snack foods :

5.00000

30.00000

soft candy :

soups :

1.00000

10.00000

sugar substitutes :

sweet sauces :

safety references :

EPI System :

view

WGK Germany :

3-methylsulfanylheptanal

chemidplus :

51755-70-5

EPA Substance Registry Services :

51755-70-5

(E)-hept-2-enal

(EINECS) number :

242-608-0

RTECS :

MJ8795000 for 18829-55-5

chemidplus :

018829555

EPA Substance Registry Services :

18829-55-5

references :

3-methylsulfanylheptanal

fl. number :

12.273

jecfa number :

1692

NIST Chemistry WebBook :

51755705

pubchem :

51755-70-5

(E)-hept-2-enal

fl. number :

05.150

jecfa number :

1360

NIST Chemistry WebBook :

1232307057

pubchem :

171623

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
3-	methylsulfanylheptanal
(±)-3-(	methylthio)heptanal
soluble in :
	alcohol
	triacetin
insoluble in :
	water
(odor and/or flavor) blends with :
5-	acetyl-2,3-dihydro-1,4-thiazine
S-	allyl-laevo-cysteine
2-	butyl-2-butenal
2,4-	decadien-1-al
3-	decen-2-one
3,6-	diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane mixture
	dihydroxyacetophenone
	dodecanal
	dodecanal dimethyl acetal
	epoxy-2-decenal
	ethyl hexanoate
3-(	ethyl thio) butanol
(Z+E)-5-	ethyl-4-methyl-2-(2-butyl) thiazoline
(Z+E)-5-	ethyl-4-methyl-2-(2-methyl propyl) thiazoline
	fresh carbaldehyde
	furfuryl hexanoate
	guaiyl acetate
(E,E)-2,4-	heptadien-1-al
	heptanal cyclic propylene acetal
3-	heptanone
(Z)-4-	hepten-1-al
2-	hepten-1-al
2-	heptyl furan
	hexanal
	hexanal butane-2,3-diol acetal
	hexanal octane-1,3-diol acetal
	hexyl (E)-2-hexenoate
alpha-	hexyl cinnamaldehyde dimethyl acetal
	lactoyl ethanolamine
	lactoyl ethanolamine phosphate
	methyl 2-hexenoate
	methyl 2-methyl butyrate
3-(	methyl thio) methyl thiophene
2-	methyl-1-methyl thio-2-butene
(E,Z)-2,6-	nonadien-1-al
2,4-	nonadien-1-al
(E,Z)-3,6-	nonadien-1-ol
2,4-	nonadien-1-ol
(E)-2-	nonen-1-al
(E,E)-2,4-	octadien-1-al
(E)-2-	octen-1-al
2-	octen-1-al
(E)-2-	octen-1-yl acetate
	octen-1-yl cyclopentanone
1-	phenyl-3(5)-propyl pyrazole
3-iso	propenyl pentane dioic acid
	propyl 2-mercaptopropionate
	pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine
2,4,6-	trithiaheptane 10% in triacetin
	undecanal
(odor and/or flavor) used in :
	cilantro
natural occurrence in :
	found in nature

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