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benzyl mercaptan

Chemical Structure

General Material Information

Preferred name benzyl mercaptan
Trivial Name Benzyl mercaptan
Short Description a-toluenethiol
Formula C7 H8 S
CAS Number 100-53-8
Deleted CAS Number 1429189-88-7
FEMA Number 2147
Flavis Number 12.005
ECHA Number 202-862-5
FDA UNII OS34A21OBZ
Nikkaji Number J4.011H
Beilstein Number 0605864
MDL MFCD00004867
COE Number 477
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 526 benzyl mercaptan
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 100-53-8 ; BENZYL MERCAPTAN
Synonyms
  • benzene methane thiol
  • benzenemethanethiol
  • benzhydrosulfide
  • benzyl hydrosulfide
  • benzyl mercaptan natural
  • benzyl thiol
  • benzylhydrosulphide
  • benzylmercaptan
  • benzylthiol
  • alpha- cresyl mercaptan
  • a- mercaptoluene
  • mercaptomethylbenzene
  • mercaptotoluene
  • alpha- mercaptotoluene
  • phenyl methane thiol
  • phenyl methyl mercaptan
  • phenylmethanethiol
  • thiobenzyl alcohol
  • a- toluene thiol
  • alpha- toluene thiol
  • toluene-a-thiol
  • a- toluenethiol
  • a- tolyl mercaptan
  • alpha- tolyl mercaptan
  • α-Toluenethiol
  • α-Mercaptotoluene
  • (Mercaptomethyl)benzene
  • Phenylmethyl mercaptan
  • α-Toluolthiol
  • α-Tolyl mercaptan
  • NSC 41897
  • GMP 800

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

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Literature & References

phenylmethanethiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:100-53-8
Pubchem (cid):7509
Pubchem (sid):134972708
Publications by Google Patents
Synthesis of benzyl mercaptan
Method for preparation of benzyl mercaptan
Publications by PubMed
Nano-scale characterization of binary self-assembled monolayers under an ambient condition with STM and TERS.
Effect of fall-grazed sericea lespedeza (Lespedeza cuneata) on gastrointestinal nematode infections of growing goats.
Understanding the interface of six-shell cuboctahedral and icosahedral palladium clusters on reduced graphene oxide: experimental and theoretical study.
Supramolecular functionalization and concomitant enhancement in properties of Au(25) clusters.
Oxygen attachment on alkanethiolate SAMs induced by low-energy electron irradiation.
Photo-initiated thiol-ene click reactions as a potential strategy for incorporation of [M(I)(CO)3]+ (M = Re, (99m)Tc) complexes.
Hydrothiolation of benzyl mercaptan to arylacetylene: application to the synthesis of (E) and (Z)-isomers of ON 01910·Na (Rigosertib®), a phase III clinical stage anti-cancer agent.
Elements of metabolic evolution.
Condensed tannins and flavonoids from the forage legume sulla (Hedysarum coronarium).
Mono- and bi-functional arenethiols as surfactants for gold nanoparticles: synthesis and characterization.
Transparent conductive film fabrication using intercalating silver nanoparticles within carbon nanotube layers.
Extension of the benzyl alcohol route to metal sulfides: "nonhydrolytic" thio sol-gel synthesis of ZnS and SnS2.
Stable, dispersible surface-enhanced Raman scattering substrate capable of detecting molecules bound to silica-immobilized ligands.
Silanization of Ag-deposited magnetite particles: an efficient route to fabricate magnetic nanoparticle-based Raman barcode materials.
Derivatives of aryl amines containing the cytotoxic 1,4-dioxo-2-butenyl pharmacophore.
Lossless synthesis of graphene nanosheets decorated with tiny cadmium sulfide quantum dots with excellent nonlinear optical properties.
Friction of polyaromatic thiol monolayers in adhesive and nonadhesive contacts.
Lack of nucleophilic addition in the isoxazole and pyrazole diketone modified analogs of curcumin; implications for their antitumor and chemosensitizing activities.
Protein separation and identification using magnetic beads encoded with surface-enhanced Raman spectroscopy.
Kinetics of gold nanoparticle aggregation: experiments and modeling.
Reversed-phase HPLC-ESI/MS analysis of birch leaf proanthocyanidins after their acidic degradation in the presence of nucleophiles.
Isolation and characterisation of procyanidins from Rumex obtusifolius.
Variation of proanthocyanidins in Lotus species.
Ultrafast shock compression of self-assembled monolayers: a molecular picture.
Ultrafast dynamics of self-assembled monolayers under shock compression: effects of molecular and substrate structure.
Structural identification and distribution of proanthocyanidins in 13 different hops.
Insights into the mechanism and catalysis of the native chemical ligation reaction.
Convenient synthesis of a sialylglycopeptide-thioester having an intact and homogeneous complex-type disialyl-oligosaccharide.
Relaxation dynamics and transient behavior of small arenethiol passivated gold nanoparticles.
The electrochemical characterisation of benzyl mercaptan-modified Au(111): structure and copper deposition.
Generation of thiols by biotransformation of cysteine-aldehyde conjugates with baker's yeast.
Floral procyanidins of the forage legume red clover (Trifolium pratense L.).
Specific labeling of polypeptides at amino-terminal cysteine residues using Cy5-benzyl thioester.
Delocalized electronic structure of the thiol sulfur substantially prevents nucleic acid damage induced by neocarzinostatin.

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
CHEMBL:View
UM BBD:Search
HMDB (The Human Metabolome Database):HMDB29633
FooDB:FDB000803
Export Tariff Code:2930.90.2800
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
FAO:Benzyl mercaptan

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 124.20575714111
Specific gravity @ 20 °C
Pounds per Gallon 8.797 to 8.831
Refractive Index 1.575 to 1.577 @ 20 °C
Boiling Point 194 to 195°C @ 760 mm Hg
Vapor Pressure 0.591 mmHg @ 25 °C
Vapor Density 4.1
Flash Point TCC Value 70 °C TCC
logP (o/w) 2.739 est
Solubility
alcohol Yes
oils Yes
water, 732.2 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Alliaceous
sharp, alliaceous, onion, sulfurous, garlic, horseradish, minty, coffee
General comment At 0.10 % in propylene glycol. sharp alliaceous onion sulfurous garlic horseradish mint coffee
Mosciano, Gerard P&F 14, No. 6, 47, (1989) Sharp, sulfuraceous, onion, garlic, horseradish, mint and coffee
Flavor Type: Alliaceous
leek, horseradish, cabbage, green, tomato, coffee
Mosciano, Gerard P&F 14, No. 6, 47, (1989) At 15.00 ppm. Leek, horseradish, cabbage, green, tomato and coffee

Occurrences

Potential Uses

Applications
Flavoring purposes Coffee, Garlic, Horseradish, Leek, Meat, Onion, Spice, Tomato

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
T - Toxic.
R 22 - Harmful if swallowed.
R 23 - Toxic by inhalation.
S 02 - Keep out of the reach of children.
S 23 - Do not breath vapour.
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.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
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 493 mg/kg
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

intraperitoneal-rat LD50 373 mg/kg
BEHAVIORAL: COMA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

intraperitoneal-mouse LD50 100 mg/kg
National Technical Information Service. Vol. AD277-689

Dermal Toxicity:
Not determined
Inhalation Toxicity:
inhalation-mouse LC50 178 ppm/4H
BEHAVIORAL: ATAXIA BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: CYANOSIS
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Safety in use information

Category:
flavoring agents
Recommendation for benzyl mercaptan usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.20 (μg/capita/day)
Structure Class: II
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: 0.500000.75000
beverages(nonalcoholic): 0.150000.25000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.150000.50000
fruit ices: 0.150000.50000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 0.500000.75000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

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):

Flavouring Group Evaluation 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20
View page or View pdf

Flavouring Group Evaluation 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008)
View page or View pdf

Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Flavouring Group Evaluation 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Safety and efficacy of eight compounds belonging to different chemical groups when used as flavourings for cats and dogs
View page or View pdf

EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):100-53-8
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7509
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
phenylmethanethiol
Chemidplus:0000100538
RTECS:XT8650000 for cas# 100-53-8