(±)-3-(methyl thio) heptanal

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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

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

(EINECS) number :	242-608-0
cas number :	18829-55-5
% from :	5.00% to 7.00%
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

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

logp :

2.65

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

flash point ( Deg. F. ) :

190.00 °F. TCC ( 87.78 °C. )

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).

publication number : 22.

4183

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 links :

chemidplus :

51755-70-5

EPA Substance Registry Services :

51755-70-5

NLM Chemical Carcinogenesis Research Information System :

51755-70-5

NLM Developmental and Reproductive Toxicity :

51755-70-5

NLM Env. Mutagen Info. Center :

51755-70-5

NLM GENetic TOXicology :

51755-70-5

(EINECS) number :

242-608-0

RTECS :

MJ8795000 for 18829-55-5

chemidplus :

018829555

EPA Substance Registry Services :

18829-55-5

NLM Chemical Carcinogenesis Research Information System :

18829-55-5

NLM Developmental and Reproductive Toxicity :

18829-55-5

NLM Env. Mutagen Info. Center :

18829-55-5

NLM GENetic TOXicology :

18829-55-5

EPI System :

view

other :

references :

jecfa number :

fl. number :

pubchem :

jecfa number :

fl. number :

pubchem :

NIST Chemistry WebBook :

1232307057

synonyms :
(±)-3-(	methyl thio) heptanal
(±)-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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