5-Methyl-2-heptanol

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  • Identifiers

    CAS number
    54630-50-1

    Molecular formula
    C8H18O

    SMILES
    CCC(C)CCC(C)O

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Floral 75.83%
    Green 72.51%
    Oily 54.15%
    Fruity 52.17%
    Citrus 46.75%
    Fatty 46.64%
    Fresh 46.29%
    Rose 45.98%
    Sweet 45.9%
    Waxy 43.66%

     

    Flavor
    Green 66.41%
    Fresh 50.91%
    Floral 48.18%
    Citrus 43.46%
    Oily 38.94%
    Waxy 38.91%
    Mushroom 37.05%
    Fruity 36.66%
    Earthy 35.52%
    Woody 35.47%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    9.62 (weak base)

    Molecular weight
    130.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    172°C

    Flash point

    • 65.52 ˚C est.

  • Synonyms

    • 5-METHYL-2-HEPTANOL
    • 5-methylheptan-2-ol
    • 2-Heptanol, 5-methyl-
    • FYMBAYNKBWGEIK-UHFFFAOYSA-
    • DTXSID30866434
    • RefChem:103117
    • DTXCID30814718
    • 672-702-0
    • FYMBAYNKBWGEIK-UHFFFAOYSA-N
    • InChI=1/C8H18O/c1-4-7(2)5-6-8(3)9/h7-9H,4-6H2,1-3H3
    • 54630-50-1
    • MFCD00060896
    • 5-methyl-heptan-2-ol
    • SCHEMBL1657236
    • SCHEMBL2330592
    • SCHEMBL21459178
    • SCHEMBL28567001
    • AKOS009157535
    • SB85083
    • CS-0453462
    • M1222
    • NS00121509
    • D91466
    • EN300-1828054
    • 54630-50-1

  • Applications

    5-Methyl-2-heptanol (CAS 54630-50-1) is used primarily as a fragrance ingredient and as an intermediate for the synthesis of ester aroma compounds; it also serves as a solvent or co-solvent in household products (detergents and cleaners), coatings and inks, and as a processing aid in cosmetics and personal care formulations; in industrial manufacturing it may be employed as a reactive intermediate for further chemical transformations to fragrance-related compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1329.73
    methanol 639.96
    isopropanol 1556.34
    water 0.87
    ethyl acetate 379.19
    n-propanol 1206.5
    acetone 573.66
    n-butanol 1217.61
    acetonitrile 384.01
    DMF 369.1
    toluene 162.14
    isobutanol 907.16
    1,4-dioxane 854.48
    methyl acetate 354.14
    THF 1454.14
    2-butanone 533.07
    n-pentanol 681.33
    sec-butanol 1171.14
    n-hexane 268.2
    ethylene glycol 192.25
    NMP 288.26
    cyclohexane 265.27
    DMSO 538.56
    n-butyl acetate 610.28
    n-octanol 432.64
    chloroform 912.54
    n-propyl acetate 250.59
    acetic acid 415.57
    dichloromethane 591.6
    cyclohexanone 677.17
    propylene glycol 480.88
    isopropyl acetate 247.89
    DMAc 252.9
    2-ethoxyethanol 491.32
    isopentanol 938.64
    n-heptane 338.19
    ethyl formate 247.92
    1,2-dichloroethane 345.91
    n-hexanol 1459.92
    2-methoxyethanol 848.18
    isobutyl acetate 184.72
    tetrachloromethane 210.38
    n-pentyl acetate 250.93
    transcutol 1030.64
    n-heptanol 511.39
    ethylbenzene 109.56
    MIBK 256.21
    2-propoxyethanol 1001.23
    tert-butanol 1707.94
    MTBE 777.37
    2-butoxyethanol 520.74
    propionic acid 459.54
    o-xylene 119.41
    formic acid 81.23
    diethyl ether 562.58
    m-xylene 134.42
    p-xylene 140.87
    chlorobenzene 186.96
    dimethyl carbonate 50.12
    n-octane 82.87
    formamide 87.19
    cyclopentanone 638.88
    2-pentanone 434.03
    anisole 192.85
    cyclopentyl methyl ether 535.9
    gamma-butyrolactone 511.47
    1-methoxy-2-propanol 817.39
    pyridine 429.35
    3-pentanone 235.42
    furfural 400.1
    n-dodecane 50.37
    diethylene glycol 515.85
    diisopropyl ether 197.41
    tert-amyl alcohol 1088.73
    acetylacetone 275.3
    n-hexadecane 54.26
    acetophenone 144.46
    methyl propionate 222.79
    isopentyl acetate 518.72
    trichloroethylene 528.26
    n-nonanol 348.01
    cyclohexanol 798.89
    benzyl alcohol 191.29
    2-ethylhexanol 753.74
    isooctanol 373.61
    dipropyl ether 684.41
    1,2-dichlorobenzene 156.05
    ethyl lactate 132.11
    propylene carbonate 293.82
    n-methylformamide 221.38
    2-pentanol 801.82
    n-pentane 216.53
    1-propoxy-2-propanol 909.54
    1-methoxy-2-propyl acetate 373.84
    2-(2-methoxypropoxy) propanol 331.9
    mesitylene 95.02
    ε-caprolactone 496.25
    p-cymene 146.21
    epichlorohydrin 582.81
    1,1,1-trichloroethane 442.47
    2-aminoethanol 524.75
    morpholine-4-carbaldehyde 443.01
    sulfolane 484.63
    2,2,4-trimethylpentane 95.0
    2-methyltetrahydrofuran 1121.93
    n-hexyl acetate 371.88
    isooctane 89.15
    2-(2-butoxyethoxy)ethanol 489.87
    sec-butyl acetate 177.43
    tert-butyl acetate 272.77
    decalin 90.41
    glycerin 390.81
    diglyme 669.48
    acrylic acid 266.67
    isopropyl myristate 156.99
    n-butyric acid 764.62
    acetyl acetate 153.82
    di(2-ethylhexyl) phthalate 139.35
    ethyl propionate 182.81
    nitromethane 340.58
    1,2-diethoxyethane 442.53
    benzonitrile 248.93
    trioctyl phosphate 132.56
    1-bromopropane 481.57
    gamma-valerolactone 695.01
    n-decanol 258.25
    triethyl phosphate 130.93
    4-methyl-2-pentanol 404.79
    propionitrile 486.57
    vinylene carbonate 229.16
    1,1,2-trichlorotrifluoroethane 397.28
    DMS 136.56
    cumene 93.66
    2-octanol 322.26
    2-hexanone 342.67
    octyl acetate 194.8
    limonene 291.54
    1,2-dimethoxyethane 682.54
    ethyl orthosilicate 144.76
    tributyl phosphate 140.27
    diacetone alcohol 399.96
    N,N-dimethylaniline 133.76
    acrylonitrile 350.81
    aniline 259.48
    1,3-propanediol 684.7
    bromobenzene 179.95
    dibromomethane 542.7
    1,1,2,2-tetrachloroethane 526.39
    2-methyl-cyclohexyl acetate 268.63
    tetrabutyl urea 164.46
    diisobutyl methanol 339.7
    2-phenylethanol 316.45
    styrene 120.94
    dioctyl adipate 195.64
    dimethyl sulfate 73.64
    ethyl butyrate 343.9
    methyl lactate 152.66
    butyl lactate 234.4
    diethyl carbonate 182.94
    propanediol butyl ether 469.76
    triethyl orthoformate 254.9
    p-tert-butyltoluene 155.43
    methyl 4-tert-butylbenzoate 198.71
    morpholine 1118.56
    tert-butylamine 1184.03
    n-dodecanol 196.69
    dimethoxymethane 270.78
    ethylene carbonate 216.44
    cyrene 204.61
    2-ethoxyethyl acetate 251.65
    2-ethylhexyl acetate 391.43
    1,2,4-trichlorobenzene 185.79
    4-methylpyridine 395.69
    dibutyl ether 395.54
    2,6-dimethyl-4-heptanol 339.7
    DEF 313.43
    dimethyl isosorbide 416.67
    tetrachloroethylene 332.35
    eugenol 200.49
    triacetin 227.18
    span 80 434.24
    1,4-butanediol 251.88
    1,1-dichloroethane 567.0
    2-methyl-1-pentanol 521.18
    methyl formate 126.01
    2-methyl-1-butanol 789.99
    n-decane 87.11
    butyronitrile 700.04
    3,7-dimethyl-1-octanol 382.7
    1-chlorooctane 213.31
    1-chlorotetradecane 85.36
    n-nonane 95.41
    undecane 63.53
    tert-butylcyclohexane 107.89
    cyclooctane 88.9
    cyclopentanol 856.02
    tetrahydropyran 1244.21
    tert-amyl methyl ether 460.01
    2,5,8-trioxanonane 458.47
    1-hexene 529.6
    2-isopropoxyethanol 368.38
    2,2,2-trifluoroethanol 82.26
    methyl butyrate 274.68

    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