Identification

Namegrapefruit mercaptan
IUPAC2-(4-methyl-1-cyclohex-3-enyl)propane-2-thiol
CAS Number71159-90-5
EINECS275-223-1
FDA UNII7AT54D0N8R
Molecular FormulaC10 H18 S
Molecular Weight170.31846000
Nikkaji NumberJ308.725E

Regulatory

JECFA Food Flavoring523 1-p-menthen-8-thiol
DG SANTE Food Flavourings12.085 p-menth-1-en-8-thiol
FEMA Number3700
FDANo longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF)71159-90-5 ; 1-P-MENTHENE-8-THIOL

Physical Properties

Appearance colorless clear liquid (est)
Assay 98.00 to 100.00
Food Chemicals Codex Listed No
Specific Gravity 1.02800 to 1.03800 @ 25.00 °C.
Pounds per Gallon - (est). 8.554 to 8.637
Refractive Index 1.43000 to 1.44000 @ 20.00 °C.
Boiling Point 37.00 °C. @ 0.10 mm Hg, 58.00 °C. @ 0.33 mm Hg
Vapor Pressure 0.105000 mmHg @ 25.00 °C. (est)
Flash Point > 200.00 °F. TCC ( > 93.33 °C. )
logP (o/w) 4.196 (est)
Soluble in fats
Similar Items note

Cosmetic Information

CosIngcosmetic data
Cosmetic Usesperfuming agents

Organoleptic Properties

Odor Strength high ,
Substantivity 105 hour(s) at 10.00 %
Odor Description
at 1.00 % in triethyl citrate.
at 1.00 %.
Intense grapefruit top-note
Intense grapefruit top-note
Odor sample from R C Treatt and Co Ltd
Taste Description
at 20.00 ppm.
grapefruit
grapefruit

Safety Information

Preferred SDSView
European informationMost important hazard(s):
Oral/Parenteral Toxicityoral-rat LD50 [sex: M,F] > 6000 mg/kg
Dermal ToxicityNot determined
Inhalation ToxicityNot determined

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']

Safety in Use

Categoryflavor and fragrance agents
RIFM Fragrance Material Safety AssessmentSearch
Recommendation for grapefruit mercaptan usage levels up to0.1000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU)37.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA)1.00 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI)0.15 (μg/person/day)
Threshold of Concern1800 (μg/person/day)
Structure ClassI
baked goods0.00030
beverages(nonalcoholic)0.00015
beverages(alcoholic)-
breakfast cereal-
cheese-
chewing gum0.00030
condiments / relishes-
confectionery froastings0.00030
egg products-
fats / oils-
fish products-
frozen dairy-
fruit ices0.00030
gelatins / puddings0.00030
granulated sugar-
gravies-
hard candy0.00030
imitation dairy-
instant coffee / tea-
jams / jellies0.00030
meat products-
milk products-
nut products-
other grains-
poultry-
processed fruits0.00030
processed vegetables-
reconstituted vegetables-
seasonings / flavors-
snack foods-
soft candy0.00030
soups-
sugar substitutes-
sweet sauces-
Dairy products, excluding products of category 02.0 (01.0)0.00030
Fats and oils, and fat emulsions (type water-in-oil) (02.0)-
Edible ices, including sherbet and sorbet (03.0)0.00030
Processed fruit (04.1)-
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2)0.00030
Confectionery (05.0)0.00030
Chewing gum (05.3)0.00030
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0)0.00030
Bakery wares (07.0)0.00030
Meat and meat products, including poultry and game (08.0)0.00030
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0)-
Eggs and egg products (10.0)-
Sweeteners, including honey (11.0)-
Salts, spices, soups, sauces, salads, protein products, etc. (12.0)-
Foodstuffs intended for particular nutritional uses (13.0)-
Non-alcoholic ("soft") beverages, excl. dairy products (14.1)0.00030
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2)0.00015
Ready-to-eat savouries (15.0)-
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0)-

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R C Treatt and Co Ltd

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Potential Uses

FL beverage FR citrus FR currant black currant FL durian FR grape FR grapefruit FR mango FR pepper FR spice FL tropical

Natural Occurrence

grapefruit juice orange fruit juice poncirus trifoliata pummelo wine

Synonyms

3- cyclohexene-1-methanethiol, a,a,4-trimethyl- grapefruit mercaptan grapefruit mercaptan 0.1% in grapefruit oil natural grapefruit mercaptan 1% in grapefruit oil natural grapefruit mercaptan 1% in PG natural grapefruit mercaptan, 1% in grapefruit terpenes grapefruit mercaptan, 1% in TEC grapefruit mercaptan, para-menthen-8-thiol, 1% in PG p- menth-1-en-8-thiol p- menth-1-ene-8-thiol para- menth-1-ene-8-thiol 1-p- menthen-8-thiol 1-para- menthen-8-thiol p- menthen-8-thiol p- menthene thiol para- menthene thiol 1-p- menthene-8-thiol 1-para- menthene-8-thiol p- menthene-8-thiol 1-para- menthene-8-thiol 0.1% in grapefruit oil, natural p- menthene-8-thiol 0.1% PG natural p- menthene-8-thiol 1% in d'limonene natural 1-p- menthene-8-thiol 1% in P.G. 1-p- menthene-8-thiol 40% in p.g. 1-p- menthene-8-thiol natural 1-p- menthene-8-thiol natural 1% in d'limonene 1-p- menthene-8-thiol natural 5% in ethyl alcohol 1-p- menthene-8-thiol synthetic 1% in d'limonene p- menthenethiol para- menthenethiol 1-p- menthetn-8-thiol 1% in DPM 2-(4- methyl-1-cyclohex-3-enyl)propane-2-thiol 2-(4- methylcyclohex-3-en-1-yl)propane-2-thiol terpenyl mercaptane 1% limonene terpinyl mercaptan alpha,alpha,4- trimethyl cyclohex-3-ene-1-methane thiol alpha,alpha,4- trimethyl cyclohex-3-ene-1-methanethiol alpha,alpha,4- trimethyl-3-cyclohexene-1-methane thiol a,a,4- trimethyl-3-cyclohexene-1-methanethiol alpha,alpha,4- trimethyl-3-cyclohexene-1-methanethiol a,a,4- trimethylcyclohex-3-ene-1-methanethiol PubMed: Identification of muscadine wine sulfur volatiles: pectinase versus skin-contact maceration. PubMed: Identification of sulfur volatiles in canned orange juices lacking orange flavor. PubMed: Evaluation of key aroma compounds in hand-squeezed grapefruit juice (Citrus paradisi Macfayden) by quantitation and flavor reconstitution experiments. PubMed: Characterization of the most odor-active volatiles in fresh, hand-squeezed juice of grapefruit (Citrus paradisi Macfayden).