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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 |
| Molar Refractivity : | 53.43 ± 0.3 cm3 (est) |
| Parachor : | 432.0 ± 6.0 cm3 (est) |
| Index of Refraction : | 1.500 ± 0.02 (est) |
| Surface Tension : | 32.1 ± 3.0 dyne/cm (est) |
| Density : | 0.938 ± 0.06 g/cm3 (est) |
| Polarizability : | 21.18 ± 0.5 10-24cm3 (est) |
| XlogP : | 3.60 (est) |
| Molecular Weight : | 170.3149200 (IUPAC) (PT) (112) |
| Formula : | C10 H18 S |
| NMR Predictor : | Predict |
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| Category : | flavor and fragrance agents |
EU / EUROPA / FDA / JECFA Information :
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| JECFA Food Flavoring : | 523
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| Fl@vouring Number : | 12.085
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| FDA Mainterm : | 1-P-MENTHENE-8-THIOL. |
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
Suggested Uses: Citrus Fruits, Soft Drinks, Tropical Fruits |
| Frutarom : | GRAPEFRUIT MERCAPTAN
1% in TAC, NI, Kosher
Odor: Citrus, Grapefruit, Powerful, Sulphurus
Suggested Uses: Citrus Fruits, Soft Fruits, Tropical Fruits |
| Frutarom : | GRAPEFRUIT MERCAPTAN
≥80.00%, NI, Kosher
Odor: Fruity, Tropical
Suggested Uses: Citrus Fruits, Soft Fruits, Tropical Fruits |
| Frutarom : | GRAPEFRUIT MERCAPTAN
1% in D-LIMONENE, NI, Kosher
Odor: Citrus, Grapefruit, Powerful, Sulphurus
Suggested Uses: Citrus Fruits, Soft Drinks, Tropical Fruits |
| Frutarom : | GRAPEFRUIT MERCAPTAN
≥90.00%, NI, Kosher
Odor: Fruity, Tropical
Suggested Uses: Citrus Fruits, Soft Fruits, Tropical Fruits |
| Givaudan : | 1-p-Menthene-8-thiol
≥84%, NI, Kosher
Odor: Sulphurous,Herbal,Grapefruit (on dilution)
This chemical contains a strong grapefruit, fruity character useful in hot spice flavours. |
| Givaudan : | 1-p-Menthene-8-thiol
≥84%, natural, Kosher
Odor: Sulphurous,Herbal,Grapefruit (on dilution)
This chemical contains a strong grapefruit, fruity character useful in hot spice flavours. |
| Jiangyin Healthway : | 1-p-Menthene-8-thiol
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| Mooreganics : | Grapefruit Mercaptan 0.1% in Grapefruit Oil
Natural (Organic Compliant)
Odor: characteristic of grapefruit |
| Mooreganics : | Grapefruit Mercaptan 1% in Grapefruit Oil
Natural (Organic Compliant)
Odor: characteristic of grapefruit |
| Mooreganics : | Grapefruit Mercaptan 1% in PG
Natural
Odor: characteristic of grapefruit |
| Natural Advantage : | p-Menthen-8-thiol
natural US 21 CFR 101.22, Kosher
Flavor: Characteristic Grapefruit
Flavor Use: Beverages.
Use Level: 0.000001-0.00001 ppm as consumed. |
| Natural Advantage : | p-Menthen-8-thiol
natural US 21 CFR 101.22, 0.1% in Grapefruit Oil, Kosher
Flavor: Characteristic Grapefruit
Flavor Use: Beverages.
Use Level: 0.000001-0.00001 ppm as consumed. |
| Natural Advantage : | p-Menthen-8-thiol
natural US 21 CFR 101.22, 0.1% in PG, Kosher
Flavor: Characteristic Grapefruit
Flavor Use: Beverages.
Use Level: 0.000001-0.00001 ppm |
| Penta : | 1-p-menthene-8-thiol
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| Penta : | 1-p-menthene-8-thiol
natural |
| Robertet : | p-MENTHENE-8-THIOL 0.1% PG
Natural (EU) |
| 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 Description:
at 1.00 % in triethyl citrate. | sulfury aromatic grapefruit naphthyl resinous woody
Luebke, William tgsc, (2009) |
| Odor sample from : | R.C. Treatt & Co. LTD USA |
Odor Description:
at 1.00 %. | Sulfurous, alliaceous, grapefruit, onion, garlic, tropical and woody
Mosciano, Gerard P&F 23, No. 3, 55, (1998) |
Taste Description:
at 20.00 ppm. | Grapefruit, fresh, tropical, juicy and mango
Mosciano, Gerard P&F 23, No. 3, 55, (1998) |
| Substantivity : | 105 hour(s) at 10.00 % |
Properties :
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| Appearence : | colorless clear liquid |
| Assay : | 98.00 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 - est. : | 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 Ppoint : | > 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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| Category : | flavor and fragrance agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.34 (μg/capita/day) |
| Structure Class : | II |
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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 |
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2-(4-methyl-1-cyclohex-3-enyl)propane-2-thiol |
| 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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| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |