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isocyclocitral (IFF)

Chemical Structure

General Material Information

Preferred name isocyclocitral (IFF)
Trivial Name Isocyclocitral
Short Description 2,4,6-trimethyl-3-cyclohexene-1-carboxaldehyde
Formula C10 H16 O
CAS Number 1335-66-6
Flavis Number 5.157
ECHA Number 215-638-7
FDA UNII Search
MDL MFCD00019415
NMR Predictor External link
FDA Mainterm 1335-66-6 ; ISOCYCLOCITRAL
Synonyms
  • iso cyclo citral (IFF)
  • iso cyclovert
  • 1-formyl-3,5,6-trimethyl-3-cyclohexene and 1-formyl-2,4,6-trimethyl-3-cyclohexene
  • iso leaf
  • 2,4,6-trimethyl-3-cyclohexene-1-carboxaldehyde
  • 2,4,6-and 2,3,5-trimethyl-4-cyclohexene-1-carboxaldehyde
  • 2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
  • 2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
  • Isocyclocitral

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:1335-66-6
Pubchem (cid):16204527
Pubchem (sid):135300621
Pherobase:View
Publications by US Patents
3,940,499 - Food or flavor containing 2,6,6-trimethyl-1-cyclohexen-1-ylacetaldehyde

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB41013
FooDB:FDB020876
Export Tariff Code:2912.29.0000
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 152.23672485352
Specific gravity @ 25 °C
Pounds per Gallon 7.655 to 7.722
Specific gravity @ 20 °C
Pounds per Gallon 7.673 to 7.739
Refractive Index 1.468 to 1.472 @ 20 °C
Vapor Pressure 0.25 mmHg @ 25 °C
Flash Point TCC Value 77.78 °C TCC
logP (o/w) 2.87
Shelf life 12 months (or longer if stored properly.)
Storage notes Store in cool, dry place in tightly sealed containers, protected from heat and light.
Solubility
alcohol Yes
water, 106 mg/L @ 20 °C (exp) Yes
water No
Stability
alcoholic lotion Unspecified
antiperspirant Unspecified
deo stick Unspecified
detergent Unspecified
fabric softener Unspecified
shampoo Unspecified
soap Unspecified

Organoleptic Properties

Odor Type: Green
green, aldehydic, earthy, woody, herbal, leafy
Odor strength medium
Substantivity 16 hour(s) at 100.00 %
Luebke, William tgsc, (1990) At 100.00 %. green aldehydic earthy woody herbal leaf
Flavor Type: Green
green, woody, amber, dry, balsamic, woody old wood, ambergris, sawdust, powdery
Luebke, William tgsc, (1990) Green woody amber dry balsamic old wood ambergris sawdust powdery

Safety Information

Safety information

European information :
Most important hazard(s):
Xi N - Irritant, Dangerous for the environment.
R 36 - Irritating to eyes.
R 43 - May cause sensitisation by skin contact.
R 52/53 - Harmful to qauatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37 - Wear suitable gloves.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 4.50 ml/kg
(Levenstein, 1973f)

oral-rat LD50 4500 mg/kg
Food and Cosmetics Toxicology. Vol. 14, Pg. 313, 1976.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 14, Pg. 313, 1976.

Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
IFRA Critical Effect:
Dermal sensitization
View the IFRA Standard
View IFRA Standards Library for complete information.
Please review Amendment 49 IFRA documentation for complete information.
IFRA RESTRICTION LIMITS IN THE FINISHED PRODUCT (%):
Category 1: Products applied to the lips
0.54 %
Category 2: Products applied to the axillae
0.16 %
Category 3: Products applied to the face/body using fingertips
3.20 %
Category 4: Products related to fine fragrance
3.00 %
Category 5: Products applied to the face and body using the hands (palms), primarily leave-on
Category 5A: Body lotion products applied to the body using the hands (palms), primarily leave-on
0.76 %
Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on
0.76 %
Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on
0.76 %
Category 5D: Baby Creams, baby Oils and baby talc
0.76 %
Category 6: Products with oral and lip exposure
1.80 %
Category 7: Products applied to the hair with some hand contact
Category 7A: Rinse-off products applied to the hair with some hand contact
6.10 %
Category 7B: Leave-on products applied to the hair with some hand contact
6.10 %
Category 8: Products with significant anogenital exposure
0.32 %
Category 9: Products with body and hand exposure, primarily rinse off
5.90 %
Category 10: Household care products with mostly hand contact
Category 10A: Household care excluding aerosol products (excluding aerosol/spray products)
21.00 %
Category 10B: Household aerosol/spray products
21.00 %
Category 11: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate
Category 11A: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
12.00 %
Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
12.00 %
Category 12: Products not intended for direct skin contact, minimal or insignificant transfer to skin
No Restriction
Notes:
IFRA FLAVOR REQUIREMENTS:

Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards.

Maximised Survey-derived Daily Intakes (MSDI-EU): 0.011 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 1600 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 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 (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 3.0000015.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 2.0000010.00000
Edible ices, including sherbet and sorbet (03.0): 3.0000015.00000
Processed fruit (04.1): 2.0000010.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 4.0000020.00000
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 2.0000010.00000
Bakery wares (07.0): 5.0000025.00000
Meat and meat products, including poultry and game (08.0): 1.000005.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 1.000005.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 2.0000010.00000
Foodstuffs intended for particular nutritional uses (13.0): 3.0000015.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 2.0000010.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 4.0000020.00000
Ready-to-eat savouries (15.0): 5.0000025.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 2.0000010.00000

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Primary saturated or unsaturated alicyclic alcohol, aldehyde, and esters from chemical group 7 - Flavouring Group Evaluation 12, Revision 1 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 12, Revision 2 (FGE.12Rev2): Primary saturated or unsaturated alicyclic alcohol, aldehyde, acid, and esters from chemical group 7
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 12, Revision 3 (FGE.12Rev3): Primary saturated or unsaturated alicyclic alcohol, aldehyde, acid, and esters from chemical group 7
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 12, Revision 4 (FGE.12Rev4): primary saturated or unsaturated alicyclic alcohols, aldehydes, acids and esters from chemical groups 1 and 7
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 12, Revision 5 (FGE.12Rev5): Primary saturated or unsaturated alicyclic alcohol, aldehyde, acid, and esters from chemical groups 1, 7 and 8)
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):1335-66-6
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :16204527
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
Chemidplus:0001335666