2-Heptanol, 3,6-dimethyl-

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  • Identifiers

    CAS number
    1247790-47-1

    Molecular formula
    C9H20O

    SMILES
    CC(C)CCC(C)C(C)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 78.24%
    Green 53.98%
    Woody 52.46%
    Rose 50.81%
    Lily 44.98%
    Muguet 38.75%
    Sweet 37.83%
    Fresh 36.81%
    Citrus 36.65%
    Oily 35.18%

     

    Flavor
    Fresh 40.16%
    Green 32.95%
    Citrus 32.82%
    Floral 31.06%
    Mild 30.15%
    Oily 30.11%
    Waxy 26.96%
    Yeasty 25.13%
    Leathery 24.45%
    Lily 23.89%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    9.63 (weak base)

    Molecular weight
    144.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    183°C

    Flash point

    • 71.64 ˚C est.

  • Synonyms

    • 3,6-dimethylheptan-2-ol
    • 2-Heptanol, 3,6-dimethyl-
    • 1247790-47-1
    • DTXSID90889280
    • EC 801-829-8
    • SCHEMBL1657177
    • NTDKHABICKZMPG-UHFFFAOYSA-N
    • DTXCID901028543
    • AKOS011020298
    • NS00008891
    • EN300-1637395
    • 801-829-8

  • Applications

    2-Heptanol, 3,6-dimethyl- (CAS 1247790-47-1) is used primarily as an intermediate and solvent in various industrial applications; in fragrance and cosmetics, it serves as an aroma component or solvent for fragrance compounds and synthetic polymers; in cleaning and household formulations, it functions as a solvent for other ingredients; in coatings and inks, it provides a processing solvent and carrier for formulation and surface applications; in plastics and polymer manufacturing, it is commonly converted to esters or plasticizer-related intermediates. The use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 752.38
    methanol 281.17
    isopropanol 994.95
    water 0.44
    ethyl acetate 388.4
    n-propanol 734.42
    acetone 457.86
    n-butanol 818.56
    acetonitrile 356.57
    DMF 253.87
    toluene 170.98
    isobutanol 637.74
    1,4-dioxane 816.01
    methyl acetate 329.46
    THF 1435.76
    2-butanone 492.28
    n-pentanol 500.41
    sec-butanol 860.51
    n-hexane 329.58
    ethylene glycol 71.08
    NMP 301.27
    cyclohexane 336.16
    DMSO 342.38
    n-butyl acetate 748.04
    n-octanol 414.62
    chloroform 998.3
    n-propyl acetate 304.29
    acetic acid 326.82
    dichloromethane 646.06
    cyclohexanone 720.96
    propylene glycol 227.86
    isopropyl acetate 281.26
    DMAc 232.4
    2-ethoxyethanol 352.26
    isopentanol 750.98
    n-heptane 419.9
    ethyl formate 234.35
    1,2-dichloroethane 361.41
    n-hexanol 1076.58
    2-methoxyethanol 496.72
    isobutyl acetate 229.62
    tetrachloromethane 259.0
    n-pentyl acetate 313.82
    transcutol 983.51
    n-heptanol 494.34
    ethylbenzene 136.63
    MIBK 268.96
    2-propoxyethanol 721.8
    tert-butanol 1298.83
    MTBE 797.56
    2-butoxyethanol 473.47
    propionic acid 347.42
    o-xylene 143.11
    formic acid 47.22
    diethyl ether 560.89
    m-xylene 142.95
    p-xylene 197.38
    chlorobenzene 217.11
    dimethyl carbonate 49.81
    n-octane 112.96
    formamide 60.15
    cyclopentanone 680.62
    2-pentanone 397.04
    anisole 215.64
    cyclopentyl methyl ether 548.53
    gamma-butyrolactone 563.17
    1-methoxy-2-propanol 540.42
    pyridine 431.95
    3-pentanone 236.52
    furfural 431.87
    n-dodecane 65.75
    diethylene glycol 317.76
    diisopropyl ether 234.21
    tert-amyl alcohol 910.89
    acetylacetone 286.43
    n-hexadecane 72.13
    acetophenone 172.65
    methyl propionate 208.46
    isopentyl acetate 641.51
    trichloroethylene 593.02
    n-nonanol 347.87
    cyclohexanol 681.86
    benzyl alcohol 181.48
    2-ethylhexanol 733.92
    isooctanol 392.39
    dipropyl ether 713.96
    1,2-dichlorobenzene 206.95
    ethyl lactate 129.18
    propylene carbonate 367.54
    n-methylformamide 142.99
    2-pentanol 625.94
    n-pentane 253.12
    1-propoxy-2-propanol 767.01
    1-methoxy-2-propyl acetate 399.51
    2-(2-methoxypropoxy) propanol 344.5
    mesitylene 114.35
    ε-caprolactone 568.76
    p-cymene 189.37
    epichlorohydrin 591.92
    1,1,1-trichloroethane 546.15
    2-aminoethanol 225.04
    morpholine-4-carbaldehyde 402.45
    sulfolane 535.99
    2,2,4-trimethylpentane 126.0
    2-methyltetrahydrofuran 1152.4
    n-hexyl acetate 448.96
    isooctane 113.97
    2-(2-butoxyethoxy)ethanol 492.9
    sec-butyl acetate 231.31
    tert-butyl acetate 328.97
    decalin 125.72
    glycerin 201.3
    diglyme 663.28
    acrylic acid 202.16
    isopropyl myristate 212.56
    n-butyric acid 641.27
    acetyl acetate 185.44
    di(2-ethylhexyl) phthalate 163.35
    ethyl propionate 220.65
    nitromethane 300.54
    1,2-diethoxyethane 479.22
    benzonitrile 276.33
    trioctyl phosphate 158.43
    1-bromopropane 508.42
    gamma-valerolactone 699.55
    n-decanol 260.29
    triethyl phosphate 167.0
    4-methyl-2-pentanol 379.02
    propionitrile 406.95
    vinylene carbonate 255.43
    1,1,2-trichlorotrifluoroethane 396.71
    DMS 168.34
    cumene 125.38
    2-octanol 340.85
    2-hexanone 378.18
    octyl acetate 248.44
    limonene 359.97
    1,2-dimethoxyethane 601.81
    ethyl orthosilicate 186.18
    tributyl phosphate 177.06
    diacetone alcohol 395.47
    N,N-dimethylaniline 154.95
    acrylonitrile 283.08
    aniline 235.29
    1,3-propanediol 374.75
    bromobenzene 225.75
    dibromomethane 589.35
    1,1,2,2-tetrachloroethane 619.14
    2-methyl-cyclohexyl acetate 347.6
    tetrabutyl urea 199.98
    diisobutyl methanol 386.87
    2-phenylethanol 287.22
    styrene 143.29
    dioctyl adipate 250.86
    dimethyl sulfate 80.57
    ethyl butyrate 436.59
    methyl lactate 121.78
    butyl lactate 266.55
    diethyl carbonate 234.34
    propanediol butyl ether 416.21
    triethyl orthoformate 322.34
    p-tert-butyltoluene 192.47
    methyl 4-tert-butylbenzoate 247.34
    morpholine 952.87
    tert-butylamine 1019.63
    n-dodecanol 204.63
    dimethoxymethane 200.0
    ethylene carbonate 243.69
    cyrene 229.71
    2-ethoxyethyl acetate 275.0
    2-ethylhexyl acetate 523.69
    1,2,4-trichlorobenzene 247.41
    4-methylpyridine 408.84
    dibutyl ether 489.92
    2,6-dimethyl-4-heptanol 386.87
    DEF 291.07
    dimethyl isosorbide 473.84
    tetrachloroethylene 374.67
    eugenol 224.51
    triacetin 276.14
    span 80 431.27
    1,4-butanediol 141.72
    1,1-dichloroethane 578.5
    2-methyl-1-pentanol 429.7
    methyl formate 99.11
    2-methyl-1-butanol 632.8
    n-decane 121.11
    butyronitrile 619.52
    3,7-dimethyl-1-octanol 418.07
    1-chlorooctane 265.34
    1-chlorotetradecane 111.0
    n-nonane 133.3
    undecane 85.23
    tert-butylcyclohexane 148.72
    cyclooctane 124.9
    cyclopentanol 703.37
    tetrahydropyran 1206.69
    tert-amyl methyl ether 500.99
    2,5,8-trioxanonane 462.78
    1-hexene 575.96
    2-isopropoxyethanol 303.01
    2,2,2-trifluoroethanol 78.57
    methyl butyrate 316.63

    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