Ethanethioic acid, S-((2E)-3,7-dimethyl-2,6-octadien-1-yl) ester

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  • Identifiers

    CAS number
    71173-67-6

    Molecular formula
    C12H20OS

    SMILES
    CC(=CCC/C(=C/CSC(=O)C)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 86.23%
    Tropical 70.8%
    Green 68.87%
    Sulfurous 67.96%
    Citrus 53.93%
    Grapefruit 49.52%
    Black currant 41.6%
    Herbal 38.63%
    Fresh 37.11%
    Floral 36.61%

     

    Flavor
    Green 47.11%
    Floral 45.37%
    Woody 35.67%
    Herbal 33.85%
    Citrus 32.62%
    Spicy 31.4%
    Tropical 28.62%
    Wood 25.46%
    Fruity 23.91%
    Sweet 23.7%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    8.94 (weak base)

    Molecular weight
    212.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    271°C

    Flash point

    • 114.27 ˚C est.

  • Synonyms

    • Geranylthiol acetate
    • DTXSID00887858
    • Ethanethioic acid, S-((2E)-3,7-dimethyl-2,6-octadienyl) ester
    • Ethanethioic acid, S-((2E)-3,7-dimethyl-2,6-octadien-1-yl) ester
    • Ethanethioic acid, S-[(2E)-3,7-dimethyl-2,6-octadienyl] ester
    • Ethanethioic acid, S-[(2E)-3,7-dimethyl-2,6-octadien-1-yl] ester
    • RefChem:591836
    • DTXCID501027143
    • 71173-67-6
    • HRPHTQJOZFASCE-DHZHZOJOSA-N
    • S-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl] ethanethioate
    • 71173-67-6

  • Applications

    Ethanethioic acid, S-((2E)-3,7-dimethyl-2,6-octadien-1-yl) ester (CAS 71173-67-6) is a thioester derived from ethanethioic acid bearing a geranyl substituent, commonly employed as an intermediate in fragrance chemistry and as a potential fragrance ingredient or odorant precursor. In cosmetics and personal care, it may be used to formulate scented products; in household products such as cleaners and air fresheners, it can serve as a fragrance additive or fixative to help retain aroma. In industrial manufacturing, it serves as a starting material for the synthesis of sulfur-containing aroma compounds and related derivatives. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 536.88
    methanol 355.02
    isopropanol 383.88
    water 0.3
    ethyl acetate 560.98
    n-propanol 381.25
    acetone 532.5
    n-butanol 412.57
    acetonitrile 326.78
    DMF 400.75
    toluene 363.95
    isobutanol 259.95
    1,4-dioxane 1165.24
    methyl acetate 430.48
    THF 1356.11
    2-butanone 551.69
    n-pentanol 328.21
    sec-butanol 391.75
    n-hexane 113.09
    ethylene glycol 48.86
    NMP 501.92
    cyclohexane 179.4
    DMSO 383.94
    n-butyl acetate 502.01
    n-octanol 244.51
    chloroform 1249.92
    n-propyl acetate 390.71
    acetic acid 310.45
    dichloromethane 850.16
    cyclohexanone 742.98
    propylene glycol 147.84
    isopropyl acetate 362.54
    DMAc 474.53
    2-ethoxyethanol 483.48
    isopentanol 334.63
    n-heptane 98.7
    ethyl formate 244.09
    1,2-dichloroethane 462.45
    n-hexanol 472.06
    2-methoxyethanol 564.36
    isobutyl acetate 275.69
    tetrachloromethane 172.95
    n-pentyl acetate 302.77
    transcutol 1943.65
    n-heptanol 224.42
    ethylbenzene 231.97
    MIBK 296.32
    2-propoxyethanol 642.31
    tert-butanol 507.46
    MTBE 530.09
    2-butoxyethanol 393.55
    propionic acid 254.96
    o-xylene 221.37
    formic acid 70.38
    diethyl ether 603.61
    m-xylene 255.23
    p-xylene 285.2
    chlorobenzene 365.24
    dimethyl carbonate 102.34
    n-octane 32.7
    formamide 115.15
    cyclopentanone 663.42
    2-pentanone 476.97
    anisole 435.39
    cyclopentyl methyl ether 633.75
    gamma-butyrolactone 587.98
    1-methoxy-2-propanol 488.74
    pyridine 664.26
    3-pentanone 341.39
    furfural 597.64
    n-dodecane 24.92
    diethylene glycol 322.22
    diisopropyl ether 191.94
    tert-amyl alcohol 456.19
    acetylacetone 444.61
    n-hexadecane 28.58
    acetophenone 364.48
    methyl propionate 314.55
    isopentyl acetate 437.72
    trichloroethylene 964.66
    n-nonanol 218.16
    cyclohexanol 446.83
    benzyl alcohol 309.24
    2-ethylhexanol 320.05
    isooctanol 184.67
    dipropyl ether 398.77
    1,2-dichlorobenzene 316.88
    ethyl lactate 175.63
    propylene carbonate 415.89
    n-methylformamide 178.06
    2-pentanol 324.95
    n-pentane 82.29
    1-propoxy-2-propanol 536.51
    1-methoxy-2-propyl acetate 488.87
    2-(2-methoxypropoxy) propanol 444.7
    mesitylene 160.65
    ε-caprolactone 660.92
    p-cymene 159.09
    epichlorohydrin 758.74
    1,1,1-trichloroethane 594.43
    2-aminoethanol 171.87
    morpholine-4-carbaldehyde 755.01
    sulfolane 583.61
    2,2,4-trimethylpentane 47.43
    2-methyltetrahydrofuran 1025.53
    n-hexyl acetate 461.34
    isooctane 35.47
    2-(2-butoxyethoxy)ethanol 600.46
    sec-butyl acetate 300.71
    tert-butyl acetate 401.24
    decalin 93.28
    glycerin 160.71
    diglyme 926.16
    acrylic acid 180.35
    isopropyl myristate 187.8
    n-butyric acid 438.23
    acetyl acetate 314.64
    di(2-ethylhexyl) phthalate 174.32
    ethyl propionate 298.46
    nitromethane 415.76
    1,2-diethoxyethane 704.36
    benzonitrile 377.21
    trioctyl phosphate 119.39
    1-bromopropane 379.49
    gamma-valerolactone 943.47
    n-decanol 158.74
    triethyl phosphate 176.18
    4-methyl-2-pentanol 186.94
    propionitrile 297.26
    vinylene carbonate 352.09
    1,1,2-trichlorotrifluoroethane 529.53
    DMS 292.26
    cumene 159.5
    2-octanol 167.02
    2-hexanone 429.47
    octyl acetate 230.07
    limonene 262.55
    1,2-dimethoxyethane 737.42
    ethyl orthosilicate 190.39
    tributyl phosphate 152.58
    diacetone alcohol 421.32
    N,N-dimethylaniline 280.95
    acrylonitrile 274.66
    aniline 359.09
    1,3-propanediol 256.46
    bromobenzene 389.08
    dibromomethane 619.06
    1,1,2,2-tetrachloroethane 850.55
    2-methyl-cyclohexyl acetate 349.74
    tetrabutyl urea 190.05
    diisobutyl methanol 177.27
    2-phenylethanol 345.29
    styrene 280.5
    dioctyl adipate 270.92
    dimethyl sulfate 136.02
    ethyl butyrate 365.37
    methyl lactate 156.24
    butyl lactate 250.45
    diethyl carbonate 231.54
    propanediol butyl ether 398.17
    triethyl orthoformate 290.74
    p-tert-butyltoluene 158.41
    methyl 4-tert-butylbenzoate 304.15
    morpholine 1288.95
    tert-butylamine 357.43
    n-dodecanol 121.79
    dimethoxymethane 352.51
    ethylene carbonate 305.19
    cyrene 370.4
    2-ethoxyethyl acetate 422.23
    2-ethylhexyl acetate 372.8
    1,2,4-trichlorobenzene 417.27
    4-methylpyridine 675.72
    dibutyl ether 359.38
    2,6-dimethyl-4-heptanol 177.27
    DEF 417.74
    dimethyl isosorbide 679.8
    tetrachloroethylene 494.49
    eugenol 300.75
    triacetin 436.01
    span 80 415.91
    1,4-butanediol 113.76
    1,1-dichloroethane 578.98
    2-methyl-1-pentanol 290.49
    methyl formate 127.01
    2-methyl-1-butanol 305.23
    n-decane 46.66
    butyronitrile 395.74
    3,7-dimethyl-1-octanol 252.32
    1-chlorooctane 175.75
    1-chlorotetradecane 70.03
    n-nonane 45.9
    undecane 32.27
    tert-butylcyclohexane 82.83
    cyclooctane 65.96
    cyclopentanol 349.08
    tetrahydropyran 1158.05
    tert-amyl methyl ether 422.36
    2,5,8-trioxanonane 659.55
    1-hexene 325.28
    2-isopropoxyethanol 363.57
    2,2,2-trifluoroethanol 83.75
    methyl butyrate 385.95

    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