4-Methyl-1-heptanol

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  • Identifiers

    CAS number
    817-91-4

    Molecular formula
    C8H18O

    SMILES
    CCCC(C)CCCO

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 67.44%
    Oily 65.2%
    Floral 64.39%
    Sweet 57.36%
    Fatty 56.55%
    Fresh 51.84%
    Herbal 51.75%
    Citrus 49.17%
    Rose 48.65%
    Waxy 48.42%

     

    Flavor
    Green 47.47%
    Fresh 41.44%
    Bitter 39.76%
    Floral 38.9%
    Citrus 38.14%
    Waxy 37.51%
    Mushroom 34.77%
    Musty 33.2%
    Herbal 32.51%
    Oily 31.98%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    9.04 (weak base)

    Molecular weight
    130.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    188°C

    Flash point

    • 75.79 ˚C est.

  • Synonyms

    • 4-Methyl-1-heptanol
    • 817-91-4
    • 1-Heptanol, 4-methyl-
    • UNII-5W3F8V410R
    • 5W3F8V410R
    • RefChem:99698
    • (+-)-4-METHYL-1-HEPTANOL
    • 4-METHYL-1-HEPTANOL, (+-)-
    • 831-709-0
    • LLUQZGDMUIMPTC-UHFFFAOYSA-N
    • 4-methylheptan-1-ol
    • MFCD00060841
    • 4-Methyl-heptan-1-ol
    • SCHEMBL497221
    • SCHEMBL497222
    • SCHEMBL9943702
    • DTXSID001002134
    • AAA81791
    • AKOS011898069
    • (+/-)-4-METHYL-1-HEPTANOL
    • AS-57458
    • 4-METHYL-1-HEPTANOL, (+/-)-
    • A12859
    • EN300-312828
    • A1-03542
    • Q27262947
    • 817-91-4

  • Applications

    4-Methyl-1-heptanol (CAS 817-91-4) is primarily used as an intermediate for the synthesis of fragrance and flavor esters, supporting applications in perfumery and flavor industries. It is also employed as a solvent or co-solvent in industrial formulations, for example in coatings, inks, and cleaning products. As a branched fatty alcohol, it often serves as a building block for fragrance-related chemicals and other specialty chemicals in industrial manufacturing. Additionally, it may be considered for cosmetics/personal care as a fragrance ingredient or solvent, and could act as a processing solvent in cleaning or adhesive formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 29357.14
    methanol 31200.12
    isopropanol 26053.87
    water 1.79
    ethyl acetate 9833.05
    n-propanol 24897.77
    acetone 20617.22
    n-butanol 23986.47
    acetonitrile 9438.65
    DMF 9176.86
    toluene 1969.99
    isobutanol 16823.25
    1,4-dioxane 11244.88
    methyl acetate 6498.25
    THF 21727.15
    2-butanone 11924.82
    n-pentanol 9737.3
    sec-butanol 15276.0
    n-hexane 2620.67
    ethylene glycol 2894.59
    NMP 4613.54
    cyclohexane 2665.02
    DMSO 16195.02
    n-butyl acetate 11207.34
    n-octanol 2360.91
    chloroform 9018.68
    n-propyl acetate 6413.47
    acetic acid 8349.16
    dichloromethane 8152.22
    cyclohexanone 13330.11
    propylene glycol 4666.52
    isopropyl acetate 5445.19
    DMAc 2701.11
    2-ethoxyethanol 7503.61
    isopentanol 15689.0
    n-heptane 1751.56
    ethyl formate 6425.21
    1,2-dichloroethane 6774.92
    n-hexanol 13310.44
    2-methoxyethanol 16634.81
    isobutyl acetate 3018.76
    tetrachloromethane 3001.1
    n-pentyl acetate 3101.76
    transcutol 12300.78
    n-heptanol 3330.92
    ethylbenzene 958.41
    MIBK 4978.41
    2-propoxyethanol 12772.02
    tert-butanol 23074.62
    MTBE 12099.09
    2-butoxyethanol 4560.8
    propionic acid 8666.34
    o-xylene 984.56
    formic acid 2331.83
    diethyl ether 12459.46
    m-xylene 1418.72
    p-xylene 1190.06
    chlorobenzene 2447.86
    dimethyl carbonate 946.14
    n-octane 388.2
    formamide 3340.87
    cyclopentanone 13714.78
    2-pentanone 11903.55
    anisole 1856.6
    cyclopentyl methyl ether 10164.27
    gamma-butyrolactone 10840.13
    1-methoxy-2-propanol 11147.3
    pyridine 6543.31
    3-pentanone 5164.05
    furfural 5359.78
    n-dodecane 146.06
    diethylene glycol 5303.27
    diisopropyl ether 3108.71
    tert-amyl alcohol 11723.55
    acetylacetone 5344.51
    n-hexadecane 166.49
    acetophenone 1311.94
    methyl propionate 5560.85
    isopentyl acetate 7221.69
    trichloroethylene 8730.45
    n-nonanol 1782.79
    cyclohexanol 11472.61
    benzyl alcohol 1912.17
    2-ethylhexanol 5972.63
    isooctanol 2402.51
    dipropyl ether 8515.31
    1,2-dichlorobenzene 1714.61
    ethyl lactate 1379.65
    propylene carbonate 4373.58
    n-methylformamide 8764.78
    2-pentanol 12245.23
    n-pentane 2227.91
    1-propoxy-2-propanol 10172.4
    1-methoxy-2-propyl acetate 4590.49
    2-(2-methoxypropoxy) propanol 1544.63
    mesitylene 858.74
    ε-caprolactone 8789.22
    p-cymene 955.17
    epichlorohydrin 10695.14
    1,1,1-trichloroethane 6494.94
    2-aminoethanol 8541.46
    morpholine-4-carbaldehyde 5085.21
    sulfolane 9019.39
    2,2,4-trimethylpentane 689.27
    2-methyltetrahydrofuran 18276.54
    n-hexyl acetate 3564.29
    isooctane 683.71
    2-(2-butoxyethoxy)ethanol 3206.57
    sec-butyl acetate 3237.49
    tert-butyl acetate 5039.42
    decalin 656.04
    glycerin 3397.67
    diglyme 6230.95
    acrylic acid 4402.37
    isopropyl myristate 855.35
    n-butyric acid 16696.43
    acetyl acetate 2392.0
    di(2-ethylhexyl) phthalate 605.79
    ethyl propionate 3974.3
    nitromethane 9505.36
    1,2-diethoxyethane 6461.61
    benzonitrile 2785.03
    trioctyl phosphate 652.41
    1-bromopropane 6341.04
    gamma-valerolactone 12146.96
    n-decanol 1160.11
    triethyl phosphate 859.97
    4-methyl-2-pentanol 4684.62
    propionitrile 9817.24
    vinylene carbonate 3091.9
    1,1,2-trichlorotrifluoroethane 4905.4
    DMS 1095.67
    cumene 620.65
    2-octanol 1975.73
    2-hexanone 6977.18
    octyl acetate 1114.97
    limonene 2252.75
    1,2-dimethoxyethane 10655.86
    ethyl orthosilicate 1106.05
    tributyl phosphate 859.68
    diacetone alcohol 5645.83
    N,N-dimethylaniline 920.24
    acrylonitrile 7965.64
    aniline 3721.68
    1,3-propanediol 12445.72
    bromobenzene 2175.68
    dibromomethane 6793.97
    1,1,2,2-tetrachloroethane 6874.54
    2-methyl-cyclohexyl acetate 2020.19
    tetrabutyl urea 903.25
    diisobutyl methanol 2643.83
    2-phenylethanol 2574.99
    styrene 1254.22
    dioctyl adipate 1009.31
    dimethyl sulfate 1164.57
    ethyl butyrate 5499.85
    methyl lactate 1749.85
    butyl lactate 2094.47
    diethyl carbonate 1901.82
    propanediol butyl ether 2960.35
    triethyl orthoformate 2662.33
    p-tert-butyltoluene 934.24
    methyl 4-tert-butylbenzoate 974.49
    morpholine 16716.25
    tert-butylamine 15870.09
    n-dodecanol 807.65
    dimethoxymethane 6139.42
    ethylene carbonate 3485.73
    cyrene 988.98
    2-ethoxyethyl acetate 2904.5
    2-ethylhexyl acetate 4990.95
    1,2,4-trichlorobenzene 1715.39
    4-methylpyridine 6387.73
    dibutyl ether 3865.5
    2,6-dimethyl-4-heptanol 2643.83
    DEF 7530.39
    dimethyl isosorbide 2283.09
    tetrachloroethylene 5672.03
    eugenol 1006.36
    triacetin 1286.54
    span 80 1898.73
    1,4-butanediol 3340.14
    1,1-dichloroethane 8581.73
    2-methyl-1-pentanol 6122.76
    methyl formate 4374.0
    2-methyl-1-butanol 12418.17
    n-decane 335.23
    butyronitrile 14059.95
    3,7-dimethyl-1-octanol 2506.59
    1-chlorooctane 1342.74
    1-chlorotetradecane 346.64
    n-nonane 403.99
    undecane 207.69
    tert-butylcyclohexane 746.39
    cyclooctane 688.06
    cyclopentanol 13256.36
    tetrahydropyran 19559.06
    tert-amyl methyl ether 5912.77
    2,5,8-trioxanonane 2404.95
    1-hexene 6690.84
    2-isopropoxyethanol 4382.36
    2,2,2-trifluoroethanol 1514.17
    methyl butyrate 6503.14

    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