2-Methylheptanal

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  • Identifiers

    CAS number
    16630-91-4

    Molecular formula
    C8H16O

    SMILES
    CCCCCC(C)C=O

  • Odor profile

    Fragrance
    Green 80.67%
    Fruity 73.75%
    Fresh 66.57%
    Fatty 66.38%
    Sweet 61.77%
    Citrus 60.33%
    Aldehydic 57.19%
    Orange 50.04%
    Waxy 48.47%
    Floral 44.21%

     

    Flavor
    Green 79.8%
    Fruity 57.56%
    Aldehydic 56.24%
    Fresh 55.37%
    Fatty 55.3%
    Citrus 53.56%
    Waxy 46.48%
    Floral 45.54%
    Fat 44.15%
    Herbal 42.94%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.73 (neutral)

    Molecular weight
    128.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    161°C

    Flash point

    • 51.02 ˚C est.

  • Synonyms

    • 2-Methylheptanal
    • 16630-91-4
    • Heptanal, 2-methyl-
    • 2-Methylheptan-1-al
    • methylheptanal
    • EINECS 240-685-5
    • 2-Methylheptanal #
    • starbld0008961
    • 2-METHYL HEPTALDEHYDE
    • SCHEMBL277790
    • DTXSID60937186
    • AKOS006324772
    • NS00052341

  • Applications

    2-Methylheptanal (CAS 16630-91-4) is primarily used as an aroma chemical in perfumery and cosmetics, contributing green, fruity, or floral notes as a fragrance ingredient. It is commonly evaluated as an intermediate in the synthesis of other fragrance compounds and related aroma materials in industrial manufacturing. It may also be used as a flavor/aroma ingredient in certain food and beverage formulations where permitted, and as a component in household products and cleaning formulations to impart or modify scent. Its application is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10281.33
    methanol 9213.59
    isopropanol 8765.16
    water 0.41
    ethyl acetate 7287.83
    n-propanol 8044.79
    acetone 11140.7
    n-butanol 7702.57
    acetonitrile 7138.4
    DMF 5335.66
    toluene 1952.36
    isobutanol 5755.79
    1,4-dioxane 5962.69
    methyl acetate 4617.34
    THF 9827.88
    2-butanone 7543.29
    n-pentanol 4449.97
    sec-butanol 6111.9
    n-hexane 2056.84
    ethylene glycol 696.86
    NMP 3673.24
    cyclohexane 1852.44
    DMSO 6827.66
    n-butyl acetate 8791.85
    n-octanol 1584.58
    chloroform 10583.54
    n-propyl acetate 5273.09
    acetic acid 4671.23
    dichloromethane 11101.75
    cyclohexanone 9379.66
    propylene glycol 1405.65
    isopropyl acetate 3875.46
    DMAc 2053.58
    2-ethoxyethanol 3273.79
    isopentanol 6334.61
    n-heptane 1067.95
    ethyl formate 4605.14
    1,2-dichloroethane 7118.54
    n-hexanol 6150.48
    2-methoxyethanol 6036.82
    isobutyl acetate 2508.84
    tetrachloromethane 2540.62
    n-pentyl acetate 3025.45
    transcutol 9770.09
    n-heptanol 1801.8
    ethylbenzene 1226.83
    MIBK 3369.17
    2-propoxyethanol 5607.54
    tert-butanol 8330.7
    MTBE 5753.1
    2-butoxyethanol 2627.83
    propionic acid 4668.02
    o-xylene 1050.92
    formic acid 958.93
    diethyl ether 6485.13
    m-xylene 1265.02
    p-xylene 1602.0
    chlorobenzene 3272.92
    dimethyl carbonate 700.45
    n-octane 293.34
    formamide 1640.86
    cyclopentanone 8353.39
    2-pentanone 7065.07
    anisole 2053.17
    cyclopentyl methyl ether 4905.3
    gamma-butyrolactone 7744.11
    1-methoxy-2-propanol 4375.45
    pyridine 6191.29
    3-pentanone 3402.78
    furfural 5414.41
    n-dodecane 126.63
    diethylene glycol 2257.11
    diisopropyl ether 1768.01
    tert-amyl alcohol 5481.7
    acetylacetone 4351.39
    n-hexadecane 146.97
    acetophenone 1755.43
    methyl propionate 3544.74
    isopentyl acetate 6186.93
    trichloroethylene 11149.07
    n-nonanol 1230.07
    cyclohexanol 5646.86
    benzyl alcohol 1673.94
    2-ethylhexanol 3851.36
    isooctanol 1437.52
    dipropyl ether 4592.88
    1,2-dichlorobenzene 2652.68
    ethyl lactate 1085.46
    propylene carbonate 4102.28
    n-methylformamide 4368.67
    2-pentanol 4836.08
    n-pentane 1306.09
    1-propoxy-2-propanol 5393.96
    1-methoxy-2-propyl acetate 3646.49
    2-(2-methoxypropoxy) propanol 1454.41
    mesitylene 794.34
    ε-caprolactone 6893.91
    p-cymene 994.33
    epichlorohydrin 8083.55
    1,1,1-trichloroethane 6975.83
    2-aminoethanol 2365.68
    morpholine-4-carbaldehyde 3813.54
    sulfolane 6585.59
    2,2,4-trimethylpentane 420.57
    2-methyltetrahydrofuran 9462.88
    n-hexyl acetate 3308.45
    isooctane 388.26
    2-(2-butoxyethoxy)ethanol 2294.97
    sec-butyl acetate 2764.12
    tert-butyl acetate 3314.57
    decalin 598.47
    glycerin 1175.64
    diglyme 4427.05
    acrylic acid 2732.96
    isopropyl myristate 886.03
    n-butyric acid 8960.44
    acetyl acetate 2304.98
    di(2-ethylhexyl) phthalate 657.44
    ethyl propionate 3394.35
    nitromethane 6939.49
    1,2-diethoxyethane 5079.44
    benzonitrile 3419.73
    trioctyl phosphate 564.43
    1-bromopropane 5761.08
    gamma-valerolactone 8439.38
    n-decanol 816.31
    triethyl phosphate 860.74
    4-methyl-2-pentanol 2167.99
    propionitrile 6093.33
    vinylene carbonate 3450.45
    1,1,2-trichlorotrifluoroethane 4071.05
    DMS 1284.28
    cumene 785.58
    2-octanol 1360.43
    2-hexanone 5576.33
    octyl acetate 1082.61
    limonene 1944.69
    1,2-dimethoxyethane 6162.95
    ethyl orthosilicate 966.04
    tributyl phosphate 848.46
    diacetone alcohol 3196.46
    N,N-dimethylaniline 1064.75
    acrylonitrile 5915.32
    aniline 2693.11
    1,3-propanediol 3618.77
    bromobenzene 3337.13
    dibromomethane 8555.02
    1,1,2,2-tetrachloroethane 7584.03
    2-methyl-cyclohexyl acetate 2019.26
    tetrabutyl urea 923.21
    diisobutyl methanol 1806.01
    2-phenylethanol 2181.65
    styrene 1705.67
    dioctyl adipate 1178.94
    dimethyl sulfate 968.44
    ethyl butyrate 4615.48
    methyl lactate 1118.03
    butyl lactate 1898.93
    diethyl carbonate 1959.21
    propanediol butyl ether 2068.3
    triethyl orthoformate 2166.86
    p-tert-butyltoluene 900.44
    methyl 4-tert-butylbenzoate 1133.5
    morpholine 8778.73
    tert-butylamine 5838.53
    n-dodecanol 583.51
    dimethoxymethane 3021.39
    ethylene carbonate 3079.34
    cyrene 951.17
    2-ethoxyethyl acetate 2751.2
    2-ethylhexyl acetate 4481.97
    1,2,4-trichlorobenzene 2777.27
    4-methylpyridine 6079.64
    dibutyl ether 3189.41
    2,6-dimethyl-4-heptanol 1806.01
    DEF 5088.98
    dimethyl isosorbide 2332.58
    tetrachloroethylene 5823.01
    eugenol 1213.88
    triacetin 1596.79
    span 80 1656.97
    1,4-butanediol 1217.99
    1,1-dichloroethane 8658.75
    2-methyl-1-pentanol 3526.27
    methyl formate 2510.34
    2-methyl-1-butanol 5059.39
    n-decane 286.25
    butyronitrile 8727.15
    3,7-dimethyl-1-octanol 1835.79
    1-chlorooctane 1195.15
    1-chlorotetradecane 321.72
    n-nonane 337.26
    undecane 178.89
    tert-butylcyclohexane 613.41
    cyclooctane 470.56
    cyclopentanol 5607.06
    tetrahydropyran 10176.4
    tert-amyl methyl ether 3263.9
    2,5,8-trioxanonane 2141.06
    1-hexene 5492.84
    2-isopropoxyethanol 2309.78
    2,2,2-trifluoroethanol 907.78
    methyl butyrate 5726.83

    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