Benzyl mercaptan

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    100-53-8

    Molecular formula
    C7H8S

    SMILES
    C1=CC=C(C=C1)CS
    SH

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1075.0

  • Odor profile

    sulfurous 92.63%
    meaty 64.86%
    garlic 64.85%
    burnt 59.67%
    onion 59.46%
    roasted 56.97%
    alliaceous 56.39%
    coffee 54.83%
    savory 48.79%
    vegetable 47.52%

    Scent© AI

    Odor threshold>

    • Odor Threshold Low: 0.0026 [mmHg]. Odor Threshold High: 0.04 [mmHg]. Odor threshold from CHEMINFO
    • Its odor threshold is 2.6 ppb; human nasal irritation starts at 4.5 ppm and eye irritation at 7.5 ppm.
    • Threshold of odor detection... 0.03 mg/cu m for benzyl mercaptan... .

  • Properties

    XLogP3-AA
    2.4 Well soluble in DEP, IAA, BB

    Molecular weight
    124.21 g/mol

    Vapor pressure est.

    • 0.4064 hPa @ 20°C
    • 0.5932 hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • -30 °C

    Boiling point

    • 194-195 °C
    • 194.00 to 195.00 °C. @ 760.00 mm Hg

    Flash point expt.

    • 158 °F (70 °C)(Closed cup)

    Solubility expt.

    • Slightly soluble in carbon tetrachloride; soluble in carbon disulfide; very soluble in ethanol and ether
    • insoluble in water; soluble in oils
    • 1 ml in 1 ml 95% alcohol (in ethanol)

  • Synonyms

    • BENZYL MERCAPTAN
    • Phenylmethanethiol
    • Benzenemethanethiol
    • 100-53-8
    • Benzylthiol
    • Thiobenzyl alcohol
    • alpha-Toluenethiol
    • Toluene-alpha-thiol
    • Benzylhydrosulfide
    • Benzylmercaptan
NaN -Infinity

IFRA Standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction

Botanical

Name CAS Botanical Proportion
Petiveria alliaceae (Brazil) flower Petiveria alliaceae L., fam. Phytolaccaceae 20.3%