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| IUPAC name : | 2-(4-methyl-1-cyclohex-3-enyl)propane-2-thiol |
| InChI : | InChI=1/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 |
| InChIKey : | ZQPCOAKGRYBBMR-UHFFFAOYAL |
| SMILES : | CC1=CCC(CC1)C(C)(C)S |
| cas number : | 71159-90-5 |
| (EINECS) number : | 275-223-1 |
| fema number : | 3700 |
| jecfa number : | 523 |
| fl. number : | 12.085 |
| molar refractivity : | 53.43 ± 0.3 cm3 |
| parachor : | 432.0 ± 6.0 cm3 |
| index of refraction : | 1.500 ± 0.02 |
| surface tension : | 32.1 ± 3.0 dyne/cm |
| density : | 0.938 ± 0.06 g/cm3 |
| polarizability : | 21.18 ± 0.5 10-24cm3 |
| XlogP : | 3.60 |
| molecular weight : | 170.3149200 (IUPAC) |
| formula : | C10 H18 S |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Advanced Biotech : | para-menthene-8-thiol
1% min. (in d'limonene) natural
Odor: Pungent, grapefruit |
| Berje : | Grapefruit Mercaptan
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| Frutarom : | GRAPEFRUIT MERCAPTAN
1% in PG, NI, Kosher
Odor: Citrus, Grapefruit, Powerful, Sulphurus |
| Frutarom : | GRAPEFRUIT MERCAPTAN
1% in TAC, NI, Kosher
Odor: Citrus, Grapefruit, Powerful, Sulphurus |
| Frutarom : | GRAPEFRUIT MERCAPTAN
≥80.00%, NI, Kosher
Odor: Fruity, Tropical |
| Frutarom : | GRAPEFRUIT MERCAPTAN
1% in D-LIMONENE, NI, Kosher
Odor: Citrus, Grapefruit, Powerful, Sulphurus |
| Frutarom : | GRAPEFRUIT MERCAPTAN
≥90.00%, NI, Kosher
Odor: Fruity, Tropical |
| Givaudan : | 1-p-Menthene-8-thiol
≥84%, NI, Kosher
Odor: Sulphurous,Herbal,Grapefruit (on dilution) |
| Givaudan : | 1-p-Menthene-8-thiol
≥84%, natural, Kosher
Odor: Sulphurous,Herbal,Grapefruit (on dilution) |
| Jiangyin Healthway : | 1-p-Menthene-8-thiol
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| Mooreganics : | Grapefruit Mercaptan 0.1% in Grapefruit Oil
Natural (Organic Compliant) |
| Mooreganics : | Grapefruit Mercaptan 1% in Grapefruit Oil
Natural (Organic Compliant) |
| Mooreganics : | Grapefruit Mercaptan 1% in PG
Natural |
| Penta : | 1-p-menthene-8-thiol
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| Penta : | 1-p-menthene-8-thiol
natural |
| Treatt : | Grapefruit mercaptan
1% in Grapefruit terpenes, or PG |
organoleptics :
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| odor type : | citrus |
| odor strength : | high ,
recommend smelling in a 0.10 % solution or less |
odor description¹ :
at 1.00 % in triethyl citrate. | sulfury aromatic grapefruit naphthyl resinous woody |
| odor sample from : | R.C. Treatt & Co. LTD USA |
odor description³ :
at 1.00 %. | Sulfurous, alliaceous, grapefruit, onion, garlic, tropical and woody |
taste description³ :
at 20.00 ppm. | Grapefruit, fresh, tropical, juicy and mango |
| substantivity : | 105 hour(s) at 10.00 % |
properties :
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| appearence : | colorless clear liquid |
| assay : | 94.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.02800 to 1.03800 @ 20.00 °C.
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| pounds per gallon - calc. : | 8.564 to 8.647
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| refractive index : | 1.43000 to 1.44000 @ 20.00 °C.
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| boiling point : | 37.00 °C. @ 0.10 mm Hg
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| boiling point : | 58.00 °C. @ 0.33 mm Hg
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| flash point : | > 200.00 °F. TCC ( > 93.33 °C. )
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| logP (o/w) : | 4.20 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
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| Oral Toxicity(LD50) : | |
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Oral-Rat [sex: M,F] >6000.00 mg/kg
(Mondino & Peano, 1982)
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| Dermal Toxicity(LD50) : | |
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Not determined
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| Inhalation Toxicity(LC50) : | |
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Not determined
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safety in use :
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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.34 (μg/capita/day) |
| Category : | flavor and fragrance agents |
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| recommendation for grapefruit mercaptan fragrance usage levels up to : |
| | 0.1000 % in the fragrance concentrate.
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| recommendation for grapefruit mercaptan flavor usage levels up to : |
| | 20.0000 ppm in the flavor.
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safety references :
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| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
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| WGK Germany : | 3 |
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2-(4-methyl-1-cyclohex-3-enyl)propane-2-thiol |
| (EINECS) number : | 275-223-1 |
| chemidplus : | 071159905 |
| EPA Substance Registry Services : | 71159-90-5 |
references :
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| Leffingwell : | chirality |
| |
2-(4-methyl-1-cyclohex-3-enyl)propane-2-thiol |
| fl. number : | 12.085 |
| jecfa number : | 523 |
| NIST Chemistry WebBook : | 2251254324 |
| pubchem : | 10533578 |
| Flavornet : | 71159-90-5 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (2009)¹ |
| reference : | Mosciano, Gerard P&F 23, No. 3, 55, (1998)³ |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |