epsilon-caprolactam 105-60-2

epsilon-caprolactam

Suppliers organoleptics properties safety references FEMA Index Home Page

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IUPAC name :

azepan-2-one

InChI :

InChI=1/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)

InChIKey :

JBKVHLHDHHXQEQ-UHFFFAOYAF

SMILES :

C1CCC(=O)NCC1

cas number :	105-60-2
(EINECS) number :	203-313-2
beilstein number :	0106934
fema number :	4235
jecfa number :	1594
fl. number :	16.052
molar refractivity :	31.14 ± 0.3 cm3
parachor :	274.1 ± 6.0 cm3
index of refraction :	1.446 ± 0.02
surface tension :	30.4 ± 3.0 dyne/cm
density :	0.969 ± 0.06 g/cm3
polarizability :	12.34 ± 0.5 10-24cm3
XlogP :	0.40
XlogP3 :	-0.10
molecular weight :	113.1576400 (IUPAC)
formula :	C6 H11 N O
BioActivity Analysis :	71169
NMR Predictor :	Predict

export tariff code :

2933.71.0000

fda reg :

176.180
177.1200
177.1500

Suppliers :

epsilon-Caprolactam
99%

TCI AMERICA :

epsilon-Caprolactam
Zone Refined (number of passes:24)

organoleptics :

odor type :

spicy

odor strength :

high ,
recommend smelling in a 0.01 % solution or less

odor description :
at 0.01 % in propylene glycol.

amine spicy

properties :

appearence :

pale yellow solid

assay :

97.00 to 100.00 %

Food Chemicals Codex Listed :

melting point :

69.00 to 70.00 °C. @ 760.00 mm Hg

boiling point :

270.00 to 272.00 °C. @ 760.00 mm Hg

boiling point :

136.00 to 139.00 °C. @ 10.00 mm Hg

vapor pressure :

0.00800 mm/Hg @ 25.00 °C.

flash point :

278.00 °F. TCC ( 136.67 °C. )

logP (o/w) :

0.66

safety :

most important hazard(s) :

T+ - Very toxic.

R 20/22 - Harmful by inhalation and if swallowed.
R 23/25 - Toxic by inhalation and if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 03/07 - Keep container tightly closed in cool place.
S 04 - Keep away from living quarters.
S 22 - Do not breath dust.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 27 - Take off immediately all contaminated clothing.
S 28 - After contact with skin, wash immediately with plenty of water.
S 29/56 - Do not empty into drains, dispose of this material and its container to hazardous or special waste collection point.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
S 46 - If swallowed, seek medical advice immediately and show this container or label.

Oral Toxicity(LD50) :

Oral-Rat    1210.00  mg/kg
National Toxicology Program Technical Report Series. Vol. NTP-TR-214, Pg. 1982,

Oral-Mouse    930.00  mg/kg
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(10), Pg. 54, 1966.

intravenous-Mouse    480.00  mg/kg
IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. Vol. 39, Pg. 247, 1986.

Intraperitoneal-Mouse    650.00  mg/kg
Journal of Pharmaceutical Sciences. Vol. 60, Pg. 1058, 1971.

Dermal Toxicity(LD50) :

Skin-Rabbit  1410.00  ul/kg
American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.

Skin-Rat  >2000.00  mg/kg
National Technical Information Service. Vol. OTS0557720

Subcutaneous-Mouse  750.00  mg/kg
IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. Vol. 39, Pg. 247, 1986.

Inhalation Toxicity(LC50) :

Inhalation-Rat  300.00  mg/m3/2H
  Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 32, 1982.

Inhalation-Mouse  450.00  mg/m3
  Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(10), Pg. 54, 1966.

safety in use :

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

0.0012 (μg/capita/day)

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

0.002 (μg/capita/day)

modified Theoretical Added Maximum Daily Intake (mTAMDI) :

200 (μg/person/day)

Threshold of concern :

90 (μg/person/day)

recommendation for epsilon-caprolactam usage levels up to :

not for fragrance use.

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 :

1.00000

5.00000

beverages(nonalcoholic) :

beverages(alcoholic) :

breakfast cereal :

0.20000

1.00000

cheese :

0.40000

2.00000

chewing gum :

condiments / relishes :

0.10000

0.50000

confectionery froastings :

1.00000

5.00000

egg products :

fats / oils :

0.10000

0.50000

fish products :

0.20000

1.00000

frozen dairy :

0.40000

2.00000

fruit ices :

0.40000

2.00000

gelatins / puddings :

granulated sugar :

gravies :

hard candy :

imitation dairy :

instant coffee / tea :

jams / jellies :

meat products :

0.20000

1.00000

milk products :

0.40000

2.00000

nut products :

other grains :

0.20000

1.00000

poultry :

0.20000

1.00000

processed fruits :

0.40000

2.00000

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

0.10000

0.50000

snack foods :

1.00000

5.00000

soft candy :

soups :

0.10000

0.50000

sugar substitutes :

sweet sauces :

Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).

Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.

average usage mg/kg

maximum usage mg/kg

Dairy products, excluding products of category 02.0 (01.0) :

0.40000

2.00000

Fats and oils, and fat emulsions (type water-in-oil) (02.0) :

0.10000

0.50000

Edible ices, including sherbet and sorbet (03.0) :

0.40000

2.00000

Processed fruit (04.1) :

0.40000

2.00000

Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) :

Confectionery (05.0) :

1.00000

5.00000

Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) :

0.20000

1.00000

Bakery wares (07.0) :

1.00000

5.00000

Meat and meat products, including poultry and game (08.0) :

0.10000

0.40000

Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) :

0.10000

0.40000

Eggs and egg products (10.0) :

Sweeteners, including honey (11.0) :

Salts, spices, soups, sauces, salads, protein products, etc. (12.0) :

0.10000

0.50000

Foodstuffs intended for particular nutritional uses (13.0) :

0.20000

1.00000

Non-alcoholic ("soft") beverages, excl. dairy products (14.1) :

Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) :

1.00000

5.00000

Ready-to-eat savouries (15.0) :

1.00000

5.00000

Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) :

0.20000

1.00000

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

IUCLID :

view

NIOSH International Chemical Safety Cards :

NIOSH Pocket Guide :

NLM Hazardous Substances Data Bank :

Chemical Carcinogenesis Research Information System :

Cancer Citations :

Toxicology Citations :

Carcinogenic Potency Database :

EPA GENetic TOXicology :

Env. Mutagen Info. Center :

NLM Developmental and Reproductive Toxicity :

National Toxicology Program :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 2811

WGK Germany :

azepan-2-one

(EINECS) number :

RTECS :

chemidplus :

EPA Substance Registry Services :

105-60-2

dtp/nci :

4977

references :

azepan-2-one

fl. number :

16.052

jecfa number :

1594

NIST Chemistry WebBook :

105602

pubchem :

150859

other :

FDA Everything Added to Food in the United States (EAFUS)

View

synonyms :
	aminocaproic lactam
6-	aminohexanoic acid cyclic lactam
	azepan-2-one
6-	caprolactam
omega-	caprolactam
1-aza-2-	cycloheptanone
2-aza	cycloheptanone
	hexahydro-2-azepinone
	hexahydro-2H-azepin-2-one
1,6-	hexalactam
2-keto	hexamethylenimine
2-oxo	hexamethylenimine
6-	hexanelactam
	hexano-6-lactam
1,6-	hexolactam
2-per	hydrazepinone
per	hydroazepin-2-one
soluble in :
	propylene glycol
	water, 772000 mg/L @ 10C
(odor and/or flavor) used in :
	cereal
	cheese
	dairy
	fish
	fruit
	meat
natural occurrence in :
	not found in nature

information only - not sold by The Good Scents Company.

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