Allyl Mercaptan

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  • Identifiers

    CAS number
    870-23-5

    Molecular formula
    C3H6S

    SMILES
    C=CCS

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Sulfurous 86.62%
    Onion 80.72%
    Garlic 78.97%
    Alliaceous 65.65%
    Meaty 64.32%
    Sweet 59.04%
    Pungent 56.7%
    Roasted 49.87%
    Savory 47.28%
    Cooked 42.0%

    Scent© AI

  • Properties

    XLogP3-AA
    1.2

    Molecular weight
    74.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point

    • 65.00 to 67.00 °C. @ 760.00 mm Hg

    Flash point est.
    -4.51 ˚C

    Solubility expt.

    • slightly soluble in water; miscible in alcohol, oil, and ethyl ether
    • 1 ml in 1 ml 95% alcohol (in ethanol)

  • Synonyms

    • ALLYL MERCAPTAN
    • 2-Propene-1-thiol
    • 870-23-5
    • prop-2-ene-1-thiol
    • Allylthiol
    • Allylmercaptan
    • Allyl sulfhydrate
    • FEMA No. 2035
    • allyl thioalcohol
    • 3-Mercaptopropene
    • UNII-1X587IBY09
    • 2-Propenyl mercaptan
    • 2-Propenyl-1-thiol
    • 1X587IBY09
    • NSC 6744
    • NSC-6744
    • CH2=CHCH2SH
    • EINECS 212-792-7
    • 1-PROPENE-3-THIOL
    • Allyl Mercaptan (>75%)
    • AI3-23286
    • ALLYL MERCAPTAN [FHFI]
    • DTXSID2061226
    • CHEBI:89888
    • FEMA 2035
    • ULIKDJVNUXNQHS-UHFFFAOYSA-
    • NSC6744
    • MFCD00004894
    • 1-Propene-3-thiol; 2-Propen-1-thio; Allylthiol; NSC 6744
    • allyl thiol
    • 2Propene1thiol
    • Prop2ene1thiol
    • Allyl mercaptan, >=70%
    • Allyl mercaptan, >=90%
    • CHEMBL3222024
    • DTXCID5048558
    • AKOS000120943
    • DB-003583
    • A0777
    • NS00022848
    • 2-Propene-1-thiol, technical, ~60% (GC)
    • D88323
    • A841917
    • Q25104273

  • Applications

    Allyl mercaptan (CAS 870-23-5) is a pungent garlic-scented sulfur compound used as a garlic/onion flavouring agent in foods, an odorant for fuel gas, a thiol monomer for thiol-ene click chemistry in functional polymer and coating synthesis, a cross-linker and vulcanization accelerator in rubber, an intermediate for pharmaceuticals, agrochemicals, corrosion inhibitors and antioxidant additives, and is also studied as a histone deacetylase inhibitor with potential anticancer activity derived from garlic organosulfur chemistry.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 76.43
    methanol 76.17
    isopropanol 52.3
    water 0.59
    ethyl acetate 62.87
    n-propanol 66.89
    acetone 80.42
    n-butanol 71.89
    acetonitrile 49.75
    DMF 80.04
    toluene 31.33
    isobutanol 42.93
    1,4-dioxane 113.19
    methyl acetate 56.26
    THF 163.25
    2-butanone 72.56
    n-pentanol 53.9
    sec-butanol 57.16
    n-hexane 14.96
    ethylene glycol 22.59
    NMP 78.46
    cyclohexane 22.93
    DMSO 121.71
    n-butyl acetate 99.85
    n-octanol 39.28
    chloroform 119.69
    n-propyl acetate 46.98
    acetic acid 81.38
    dichloromethane 89.02
    cyclohexanone 94.6
    propylene glycol 29.45
    isopropyl acetate 39.61
    DMAc 74.03
    2-ethoxyethanol 66.99
    isopentanol 55.5
    n-heptane 29.81
    ethyl formate 35.46
    1,2-dichloroethane 62.46
    n-hexanol 90.26
    2-methoxyethanol 97.51
    isobutyl acetate 32.38
    tetrachloromethane 34.67
    n-pentyl acetate 50.44
    transcutol 263.01
    n-heptanol 47.56
    ethylbenzene 18.28
    MIBK 40.66
    2-propoxyethanol 114.06
    tert-butanol 65.81
    MTBE 54.62
    2-butoxyethanol 68.65
    propionic acid 56.13
    o-xylene 23.47
    formic acid 22.09
    diethyl ether 77.58
    m-xylene 21.8
    p-xylene 22.76
    chlorobenzene 46.26
    dimethyl carbonate 16.2
    n-octane 9.74
    formamide 27.99
    cyclopentanone 107.17
    2-pentanone 68.67
    anisole 41.64
    cyclopentyl methyl ether 68.09
    gamma-butyrolactone 81.41
    1-methoxy-2-propanol 74.96
    pyridine 103.15
    3-pentanone 52.31
    furfural 90.17
    n-dodecane 6.61
    diethylene glycol 83.92
    diisopropyl ether 23.47
    tert-amyl alcohol 63.02
    acetylacetone 71.37
    n-hexadecane 6.98
    acetophenone 38.9
    methyl propionate 43.05
    isopentyl acetate 70.24
    trichloroethylene 114.93
    n-nonanol 37.16
    cyclohexanol 54.52
    benzyl alcohol 37.87
    2-ethylhexanol 64.77
    isooctanol 36.18
    dipropyl ether 82.57
    1,2-dichlorobenzene 38.26
    ethyl lactate 23.96
    propylene carbonate 46.98
    n-methylformamide 38.15
    2-pentanol 47.86
    n-pentane 17.74
    1-propoxy-2-propanol 96.22
    1-methoxy-2-propyl acetate 64.8
    2-(2-methoxypropoxy) propanol 69.45
    mesitylene 15.81
    ε-caprolactone 73.26
    p-cymene 26.44
    epichlorohydrin 82.16
    1,1,1-trichloroethane 63.31
    2-aminoethanol 40.26
    morpholine-4-carbaldehyde 89.56
    sulfolane 95.33
    2,2,4-trimethylpentane 8.22
    2-methyltetrahydrofuran 106.67
    n-hexyl acetate 56.03
    isooctane 6.41
    2-(2-butoxyethoxy)ethanol 95.13
    sec-butyl acetate 31.28
    tert-butyl acetate 46.37
    decalin 9.53
    glycerin 41.66
    diglyme 147.98
    acrylic acid 47.04
    isopropyl myristate 27.9
    n-butyric acid 80.78
    acetyl acetate 42.62
    di(2-ethylhexyl) phthalate 27.7
    ethyl propionate 34.36
    nitromethane 77.39
    1,2-diethoxyethane 110.97
    benzonitrile 44.62
    trioctyl phosphate 21.2
    1-bromopropane 57.86
    gamma-valerolactone 108.23
    n-decanol 29.36
    triethyl phosphate 27.65
    4-methyl-2-pentanol 30.39
    propionitrile 50.15
    vinylene carbonate 41.43
    1,1,2-trichlorotrifluoroethane 82.71
    DMS 33.06
    cumene 15.42
    2-octanol 29.23
    2-hexanone 58.32
    octyl acetate 34.19
    limonene 41.8
    1,2-dimethoxyethane 96.07
    ethyl orthosilicate 30.58
    tributyl phosphate 25.58
    diacetone alcohol 61.2
    N,N-dimethylaniline 31.1
    acrylonitrile 52.99
    aniline 46.58
    1,3-propanediol 52.25
    bromobenzene 41.75
    dibromomethane 72.84
    1,1,2,2-tetrachloroethane 89.16
    2-methyl-cyclohexyl acetate 46.61
    tetrabutyl urea 35.41
    diisobutyl methanol 36.98
    2-phenylethanol 55.76
    styrene 25.42
    dioctyl adipate 39.43
    dimethyl sulfate 29.31
    ethyl butyrate 65.32
    methyl lactate 28.27
    butyl lactate 38.39
    diethyl carbonate 34.38
    propanediol butyl ether 54.05
    triethyl orthoformate 48.04
    p-tert-butyltoluene 25.75
    methyl 4-tert-butylbenzoate 44.91
    morpholine 117.22
    tert-butylamine 45.76
    n-dodecanol 24.28
    dimethoxymethane 57.22
    ethylene carbonate 34.12
    cyrene 47.3
    2-ethoxyethyl acetate 59.57
    2-ethylhexyl acetate 61.44
    1,2,4-trichlorobenzene 46.02
    4-methylpyridine 75.97
    dibutyl ether 57.56
    2,6-dimethyl-4-heptanol 36.98
    DEF 64.7
    dimethyl isosorbide 95.47
    tetrachloroethylene 73.16
    eugenol 45.26
    triacetin 56.63
    span 80 68.02
    1,4-butanediol 24.69
    1,1-dichloroethane 58.56
    2-methyl-1-pentanol 48.48
    methyl formate 27.29
    2-methyl-1-butanol 52.8
    n-decane 10.97
    butyronitrile 58.8
    3,7-dimethyl-1-octanol 40.89
    1-chlorooctane 25.78
    1-chlorotetradecane 12.44
    n-nonane 11.07
    undecane 8.04
    tert-butylcyclohexane 9.9
    cyclooctane 9.17
    cyclopentanol 56.22
    tetrahydropyran 114.52
    tert-amyl methyl ether 46.42
    2,5,8-trioxanonane 117.89
    1-hexene 41.68
    2-isopropoxyethanol 53.63
    2,2,2-trifluoroethanol 23.75
    methyl butyrate 46.17

    Scent© AI

1 4

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
Onion (shallot) 8002-72-0 Allium cepa L., Aggregatum g., fam. Liliaceae 0.7%
Asafoetida (Iran) 1 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.01%