(3S)-3-Methylpentanal

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  • Identifiers

    CAS number
    1730-94-5

    Molecular formula
    C6H12O

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

  • Odor profile

    Green 89.05%
    Fruity 86.06%
    Fresh 55.57%
    Pungent 54.4%
    Fatty 53.29%
    Ethereal 49.45%
    Cocoa 45.12%
    Cheesy 45.05%
    Aldehydic 43.43%
    Vegetable 38.89%

    Scent© AI

  • Properties

    XLogP3-AA
    1.5

    Molecular weight
    100.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    123°C

    Flash point est.
    22.11 ˚C

  • Synonyms

    • (3s)-3-methylpentanal
    • 1730-94-5
    • (S)-3-Methylpentanal
    • Pentanal, 3-methyl-, (3S)-
    • DTXSID60499754
    • SCHEMBL13847596
    • DTXCID80450564
    • YJWJGLQYQJGEEP-LURJTMIESA-N

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 387.39
    methanol 441.51
    isopropanol 305.77
    water 1.64
    ethyl acetate 228.23
    n-propanol 314.99
    acetone 255.78
    n-butanol 286.21
    acetonitrile 207.0
    DMF 294.86
    toluene 76.27
    isobutanol 213.99
    1,4-dioxane 450.86
    methyl acetate 235.33
    THF 479.77
    2-butanone 230.77
    n-pentanol 171.46
    sec-butanol 242.24
    n-hexane 46.47
    ethylene glycol 133.6
    NMP 308.25
    cyclohexane 65.57
    DMSO 321.92
    n-butyl acetate 327.99
    n-octanol 122.02
    chloroform 659.25
    n-propyl acetate 145.34
    acetic acid 385.32
    dichloromethane 409.87
    cyclohexanone 376.48
    propylene glycol 180.36
    isopropyl acetate 127.57
    DMAc 173.45
    2-ethoxyethanol 199.3
    isopentanol 226.36
    n-heptane 46.09
    ethyl formate 157.69
    1,2-dichloroethane 254.91
    n-hexanol 409.38
    2-methoxyethanol 406.19
    isobutyl acetate 96.05
    tetrachloromethane 133.2
    n-pentyl acetate 127.56
    transcutol 966.14
    n-heptanol 136.74
    ethylbenzene 55.98
    MIBK 106.25
    2-propoxyethanol 443.62
    tert-butanol 365.38
    MTBE 179.43
    2-butoxyethanol 211.22
    propionic acid 337.77
    o-xylene 67.95
    formic acid 142.12
    diethyl ether 160.42
    m-xylene 67.54
    p-xylene 77.64
    chlorobenzene 171.53
    dimethyl carbonate 52.49
    n-octane 15.07
    formamide 132.14
    cyclopentanone 375.19
    2-pentanone 172.25
    anisole 120.95
    cyclopentyl methyl ether 202.54
    gamma-butyrolactone 439.73
    1-methoxy-2-propanol 297.82
    pyridine 305.84
    3-pentanone 113.23
    furfural 384.99
    n-dodecane 11.45
    diethylene glycol 323.25
    diisopropyl ether 56.66
    tert-amyl alcohol 253.82
    acetylacetone 191.39
    n-hexadecane 12.77
    acetophenone 113.82
    methyl propionate 150.99
    isopentyl acetate 255.49
    trichloroethylene 529.61
    n-nonanol 105.73
    cyclohexanol 264.29
    benzyl alcohol 118.54
    2-ethylhexanol 211.9
    isooctanol 105.33
    dipropyl ether 167.76
    1,2-dichlorobenzene 164.46
    ethyl lactate 90.98
    propylene carbonate 237.04
    n-methylformamide 203.27
    2-pentanol 187.83
    n-pentane 33.45
    1-propoxy-2-propanol 366.34
    1-methoxy-2-propyl acetate 243.07
    2-(2-methoxypropoxy) propanol 216.6
    mesitylene 49.84
    ε-caprolactone 334.97
    p-cymene 66.32
    epichlorohydrin 382.11
    1,1,1-trichloroethane 316.23
    2-aminoethanol 229.41
    morpholine-4-carbaldehyde 345.33
    sulfolane 442.75
    2,2,4-trimethylpentane 19.95
    2-methyltetrahydrofuran 354.97
    n-hexyl acetate 191.19
    isooctane 17.97
    2-(2-butoxyethoxy)ethanol 307.83
    sec-butyl acetate 97.87
    tert-butyl acetate 146.19
    decalin 30.31
    glycerin 216.88
    diglyme 453.07
    acrylic acid 273.85
    isopropyl myristate 78.3
    n-butyric acid 402.59
    acetyl acetate 142.06
    di(2-ethylhexyl) phthalate 82.89
    ethyl propionate 117.61
    nitromethane 403.34
    1,2-diethoxyethane 244.52
    benzonitrile 183.99
    trioctyl phosphate 65.28
    1-bromopropane 168.0
    gamma-valerolactone 480.28
    n-decanol 80.2
    triethyl phosphate 76.95
    4-methyl-2-pentanol 108.11
    propionitrile 224.1
    vinylene carbonate 237.79
    1,1,2-trichlorotrifluoroethane 358.13
    DMS 137.09
    cumene 48.56
    2-octanol 85.59
    2-hexanone 140.44
    octyl acetate 99.97
    limonene 109.0
    1,2-dimethoxyethane 285.39
    ethyl orthosilicate 76.94
    tributyl phosphate 82.38
    diacetone alcohol 210.02
    N,N-dimethylaniline 77.82
    acrylonitrile 258.04
    aniline 147.46
    1,3-propanediol 310.73
    bromobenzene 154.09
    dibromomethane 292.59
    1,1,2,2-tetrachloroethane 444.89
    2-methyl-cyclohexyl acetate 141.79
    tetrabutyl urea 94.08
    diisobutyl methanol 112.71
    2-phenylethanol 193.85
    styrene 67.71
    dioctyl adipate 112.33
    dimethyl sulfate 87.07
    ethyl butyrate 184.48
    methyl lactate 114.69
    butyl lactate 141.64
    diethyl carbonate 122.59
    propanediol butyl ether 217.79
    triethyl orthoformate 130.59
    p-tert-butyltoluene 66.06
    methyl 4-tert-butylbenzoate 130.33
    morpholine 488.78
    tert-butylamine 220.25
    n-dodecanol 62.56
    dimethoxymethane 144.21
    ethylene carbonate 187.16
    cyrene 133.61
    2-ethoxyethyl acetate 176.49
    2-ethylhexyl acetate 186.51
    1,2,4-trichlorobenzene 194.49
    4-methylpyridine 231.13
    dibutyl ether 119.92
    2,6-dimethyl-4-heptanol 112.71
    DEF 172.1
    dimethyl isosorbide 319.43
    tetrachloroethylene 341.29
    eugenol 151.59
    triacetin 165.66
    span 80 235.55
    1,4-butanediol 106.4
    1,1-dichloroethane 300.25
    2-methyl-1-pentanol 145.8
    methyl formate 144.14
    2-methyl-1-butanol 188.61
    n-decane 18.49
    butyronitrile 223.17
    3,7-dimethyl-1-octanol 142.36
    1-chlorooctane 72.39
    1-chlorotetradecane 30.27
    n-nonane 18.59
    undecane 14.25
    tert-butylcyclohexane 31.13
    cyclooctane 20.72
    cyclopentanol 287.87
    tetrahydropyran 400.19
    tert-amyl methyl ether 126.25
    2,5,8-trioxanonane 318.13
    1-hexene 117.97
    2-isopropoxyethanol 154.89
    2,2,2-trifluoroethanol 124.01
    methyl butyrate 162.56

    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