| |
| Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here. |
| |
|
|
| IUPAC name : | octahydro-5-methoxy-4,7-methano-1H-indene-2-carboxaldehyde |
| InChI : | InChI=1/C12H18O2/c1-14-12-5-8-4-11(12)10-3-7(6-13)2-9(8)10/h6-12H,2-5H2,1H3 |
| InChIKey : | UOGMZEGKCNHMBF-UHFFFAOYAA |
| SMILES : | COC1CC2CC1C3C2CC(C3)C=O |
| cas number : | 86803-90-9 |
| molar refractivity : | 53.43 ± 0.4 cm3 |
| parachor : | 439.1 ± 6.0 cm3 |
| index of refraction : | 1.513 ± 0.03 |
| surface tension : | 37.2 ± 5.0 dyne/cm |
| density : | 1.09 ± 0.1 g/cm3 |
| polarizability : | 21.18 ± 0.5 10-24cm3 |
| XlogP : | 1.80 |
| molecular weight : | 194.2701200 (IUPAC) |
| formula : | C12 H18 O2 |
| NMR Predictor : | Predict |
|
|
| |
| |
| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
|
| Firmenich : | SCENTENAL®
≥96% Odor: fresh sea breeze watery floral ozone |
| Vigon : | Scentenal
Odor: GREEN, MOSS |
organoleptics :
|
| odor type : | marine |
| odor strength : | medium |
odor description¹ : at 100.00 %. | fresh sea breeze watery floral ozone |
| odor sample from : | Chem-Fleur, Inc. |
| substantivity : | 287 hour(s) at 100.00 % |
properties :
|
| appearence : | colorless clear viscous liquid |
| assay : | 96.00 to 100.00 % sum of isomers
|
| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.07500 to 1.07900 @ 25.00 °C.
|
| pounds per gallon - calc. : | 8.945 to 8.978
|
| refractive index : | 1.49900 to 1.50000 @ 20.00 °C.
|
| boiling point : | 92.00 to 100.00 °C. @ 2.00 mm Hg
|
| acid value : | 5.00 max. KOH/g
|
| flash point : | > 212.00 °F. TCC ( > 100.00 °C. )
|
| logP (o/w) : | 1.33 |
safety :
|
| most important hazard(s) : | Xi - Irritant |
| |
R 36/38 - Irritating to skin and eyes. R 43 - May cause sensitisation by skin contact. 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 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
|
| Oral Toxicity(LD50) : |
| |
Oral-Rat 2800.00 mg/kg Food and Chemical Toxicology. Vol. 30, Pg. 77S, 1992.
|
| Dermal Toxicity(LD50) : |
| |
Skin-Rabbit >2000.00 mg/kg Food and Chemical Toxicology. Vol. 30, Pg. 77S, 1992.
|
| Inhalation Toxicity(LC50) : |
| |
Not determined
|
| |
safety in use :
|
| |
| IFRA critical Effect : | Sensitization |
| IFRA fragrance material specification : |
| | Should not be used such that the level in finished cosmetic products
exceeds 0.5%. Based on test results showing sensitisation potential
(IFRA guidelines). |
| Fragrance usage is RESTRICTED to : |
| Please review all IFRA documents for complete information. (QRA) |
| IFRA categories : limits in the finished product: (For a description of the categories, refer to the IFRA QRA Information Booklet.)
|
| Category 1 : | 0.10 % (1) | Category 2 : | 0.20 % |
| Category 3 : | 0.80 % | Category 4 : | 2.30 % |
| Category 5 : | 1.20 % | Category 6 : | 3.60 % (1) |
| Category 7 : | 0.40 % | Category 8 : | 2.00 % |
| Category 9 : | 5.00 % | Category 10 : | 2.50 % |
| Category 11 : | See Note | |
| | (1) IFRA would recommend that any material used to impart perfume or flavour in products intended for human ingestion should consist of ingredients that are in compliance with appropriate regulations for foods and food flavourings in the countries of planned distribution and, where these are lacking, with the recommendations laid down in the Code of Practice of IOFI (International Organisation of the Flavor Industry). Further information about IOFI can be found on its website (www.iofi.org). |
| | Note : Category 11 includes all non-skin contact or incidental skin contact products. Due to negligible skin contact, the concentration of a fragrance ingredient should not exceed the usual concentration of the fragrance compound in the finished product. For example, hypothetically if the usual concentration of a fragrance compound in the final product, for example a candle, is at 5%, then any individual fragrance ingredient (in this case ocean carboxaldehyde) must not exceed 5% in the candle. |
| recommendation for ocean carboxaldehyde flavor usage levels up to : |
| | not for flavor use.
|
safety references :
|
| EPI System : | view |
| IFRA : | IFRA - ( Found under : Methoxy dicylopentadiene carboxaldehyde (Scentenal) ) |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| SCCNFP : | opinion |
| |
| WGK Germany : | 2 |
| |
| |
| |
| | octahydro-5-methoxy-4,7-methano-1H-indene-2-carboxaldehyde |
| chemidplus : | 086803909 |
| EPA Substance Registry Services : | 86803-90-9 |
references :
|
| | octahydro-5-methoxy-4,7-methano-1H-indene-2-carboxaldehyde |
| pubchem : | 740999 |
Cosmetics :
|
| Cosmetic uses : |
perfuming agents
|
other :
|
| reference : | Luebke, William tgsc, (1985)¹ |
| CosIng : | cosmetic data |