(3R)-3-Sulfanylhexanal

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  • Identifiers

    CAS number
    577969-21-2

    Molecular formula
    C6H12OS

    SMILES
    CCC[C@H](CC=O)S

  • Odor profile

    Fruity 86.98%
    Green 75.71%
    Tropical 54.58%
    Citrus 53.56%
    Sulfurous 52.97%
    Grapefruit 48.9%
    Onion 38.02%
    Fatty 36.43%
    Meaty 34.04%
    Cheesy 33.96%

    Scent© AI

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    7.06 (neutral)

    Molecular weight
    132.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    190°C

    Flash point est.
    61.43 ˚C

  • Synonyms

    • (3R)-3-Sulfanylhexanal
    • 577969-21-2
    • DTXSID20852765
    • (r)-3-mercaptohexanal
    • DTXCID30803506

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 736.71
    methanol 798.58
    isopropanol 446.42
    water 1.7
    ethyl acetate 469.82
    n-propanol 431.35
    acetone 1086.03
    n-butanol 419.83
    acetonitrile 382.24
    DMF 803.14
    toluene 102.26
    isobutanol 281.23
    1,4-dioxane 752.62
    methyl acetate 419.93
    THF 1487.46
    2-butanone 583.82
    n-pentanol 233.94
    sec-butanol 297.59
    n-hexane 19.77
    ethylene glycol 198.74
    NMP 867.0
    cyclohexane 40.08
    DMSO 1318.26
    n-butyl acetate 445.97
    n-octanol 129.21
    chloroform 704.92
    n-propyl acetate 271.0
    acetic acid 749.15
    dichloromethane 710.26
    cyclohexanone 919.4
    propylene glycol 219.14
    isopropyl acetate 269.75
    DMAc 384.39
    2-ethoxyethanol 323.73
    isopentanol 306.28
    n-heptane 25.22
    ethyl formate 303.39
    1,2-dichloroethane 509.2
    n-hexanol 377.51
    2-methoxyethanol 693.21
    isobutyl acetate 179.84
    tetrachloromethane 115.73
    n-pentyl acetate 209.88
    transcutol 1473.15
    n-heptanol 120.38
    ethylbenzene 56.37
    MIBK 264.56
    2-propoxyethanol 555.26
    tert-butanol 442.69
    MTBE 279.42
    2-butoxyethanol 243.47
    propionic acid 396.16
    o-xylene 79.96
    formic acid 256.86
    diethyl ether 319.4
    m-xylene 98.6
    p-xylene 78.17
    chlorobenzene 246.93
    dimethyl carbonate 111.83
    n-octane 9.22
    formamide 290.49
    cyclopentanone 1200.43
    2-pentanone 528.74
    anisole 169.65
    cyclopentyl methyl ether 460.45
    gamma-butyrolactone 1165.67
    1-methoxy-2-propanol 483.04
    pyridine 484.35
    3-pentanone 285.22
    furfural 833.85
    n-dodecane 9.02
    diethylene glycol 485.62
    diisopropyl ether 81.68
    tert-amyl alcohol 282.84
    acetylacetone 577.75
    n-hexadecane 10.4
    acetophenone 183.02
    methyl propionate 307.7
    isopentyl acetate 353.16
    trichloroethylene 1006.4
    n-nonanol 111.3
    cyclohexanol 369.35
    benzyl alcohol 163.55
    2-ethylhexanol 175.37
    isooctanol 92.78
    dipropyl ether 177.35
    1,2-dichlorobenzene 225.26
    ethyl lactate 121.81
    propylene carbonate 487.99
    n-methylformamide 425.67
    2-pentanol 241.26
    n-pentane 20.52
    1-propoxy-2-propanol 385.79
    1-methoxy-2-propyl acetate 373.36
    2-(2-methoxypropoxy) propanol 255.24
    mesitylene 66.92
    ε-caprolactone 609.53
    p-cymene 69.59
    epichlorohydrin 979.71
    1,1,1-trichloroethane 470.75
    2-aminoethanol 296.2
    morpholine-4-carbaldehyde 696.88
    sulfolane 1244.53
    2,2,4-trimethylpentane 13.48
    2-methyltetrahydrofuran 908.2
    n-hexyl acetate 293.92
    isooctane 12.52
    2-(2-butoxyethoxy)ethanol 359.96
    sec-butyl acetate 168.03
    tert-butyl acetate 312.49
    decalin 20.88
    glycerin 284.51
    diglyme 607.47
    acrylic acid 369.46
    isopropyl myristate 107.28
    n-butyric acid 534.77
    acetyl acetate 279.04
    di(2-ethylhexyl) phthalate 113.78
    ethyl propionate 184.58
    nitromethane 985.1
    1,2-diethoxyethane 378.21
    benzonitrile 260.13
    trioctyl phosphate 88.6
    1-bromopropane 245.67
    gamma-valerolactone 1189.11
    n-decanol 84.79
    triethyl phosphate 96.59
    4-methyl-2-pentanol 127.42
    propionitrile 294.92
    vinylene carbonate 385.11
    1,1,2-trichlorotrifluoroethane 536.61
    DMS 229.14
    cumene 47.36
    2-octanol 85.53
    2-hexanone 320.06
    octyl acetate 139.47
    limonene 120.33
    1,2-dimethoxyethane 502.92
    ethyl orthosilicate 92.11
    tributyl phosphate 115.83
    diacetone alcohol 381.08
    N,N-dimethylaniline 101.42
    acrylonitrile 366.11
    aniline 191.58
    1,3-propanediol 424.38
    bromobenzene 224.95
    dibromomethane 454.39
    1,1,2,2-tetrachloroethane 604.03
    2-methyl-cyclohexyl acetate 193.5
    tetrabutyl urea 142.46
    diisobutyl methanol 103.5
    2-phenylethanol 223.12
    styrene 73.76
    dioctyl adipate 166.47
    dimethyl sulfate 221.26
    ethyl butyrate 227.92
    methyl lactate 174.58
    butyl lactate 189.15
    diethyl carbonate 134.13
    propanediol butyl ether 302.02
    triethyl orthoformate 149.89
    p-tert-butyltoluene 68.42
    methyl 4-tert-butylbenzoate 179.2
    morpholine 832.19
    tert-butylamine 224.38
    n-dodecanol 65.31
    dimethoxymethane 382.21
    ethylene carbonate 326.72
    cyrene 238.96
    2-ethoxyethyl acetate 308.27
    2-ethylhexyl acetate 248.77
    1,2,4-trichlorobenzene 268.82
    4-methylpyridine 403.47
    dibutyl ether 148.28
    2,6-dimethyl-4-heptanol 103.5
    DEF 377.54
    dimethyl isosorbide 447.79
    tetrachloroethylene 420.64
    eugenol 197.32
    triacetin 261.27
    span 80 261.01
    1,4-butanediol 153.38
    1,1-dichloroethane 510.36
    2-methyl-1-pentanol 180.88
    methyl formate 352.1
    2-methyl-1-butanol 249.42
    n-decane 14.79
    butyronitrile 339.38
    3,7-dimethyl-1-octanol 140.03
    1-chlorooctane 79.76
    1-chlorotetradecane 31.22
    n-nonane 14.11
    undecane 11.12
    tert-butylcyclohexane 20.74
    cyclooctane 11.82
    cyclopentanol 498.05
    tetrahydropyran 775.67
    tert-amyl methyl ether 178.34
    2,5,8-trioxanonane 407.94
    1-hexene 89.77
    2-isopropoxyethanol 231.1
    2,2,2-trifluoroethanol 213.63
    methyl butyrate 272.96

    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