Pentane, 1,1-dimethoxy-

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  • Identifiers

    CAS number
    26450-58-8

    Molecular formula
    C7H16O2

    SMILES
    CCCCC(OC)OC

  • Odor profile

    Fragrance
    Green 82.66%
    Ethereal 81.26%
    Fruity 66.85%
    Cognac 60.22%
    Alcoholic 59.77%
    Fermented 53.22%
    Apple 49.49%
    Fresh 39.25%
    Malty 38.65%
    Cocoa 33.82%

     

    Flavor
    Fruity 63.58%
    Green 59.12%
    Sweet 51.03%
    Ether 36.97%
    Wine 33.67%
    Earthy 32.97%
    Ethereal 32.84%
    Alcoholic 31.9%
    Vegetable 30.76%
    Fruit 30.34%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.93 (neutral)

    Molecular weight
    132.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    135°C

    Flash point

    • 23.54 ˚C est.

  • Synonyms

    • 1,1-Dimethoxypentane
    • Pentane, 1,1-dimethoxy-
    • Pentanal dimethyl acetal
    • 26450-58-8
    • EINECS 247-716-1
    • DTXSID5067211
    • Valeraldehyddimethylacetal
    • Pentane, 1,1-dimethoxy
    • valeraldehyde dimethyl acetal
    • SCHEMBL611894
    • DTXCID2037508
    • NS00021962
    • 247-716-1

  • Applications

    Pentane, 1,1-dimethoxy- is primarily used as a specialty solvent and as an intermediate in organic synthesis. In industry, it may function as a processing solvent for coatings, inks, and adhesives; serve as a diluent or processing aid in polymer formulations; act as a precursor to acetal-type protecting groups in organic synthesis; and be considered for cleaning and precision-manufacturing applications where controlled volatility and solvating power are beneficial; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3536.4
    methanol 3777.18
    isopropanol 2526.26
    water 3.9
    ethyl acetate 1210.67
    n-propanol 2720.04
    acetone 1204.39
    n-butanol 2543.47
    acetonitrile 1912.89
    DMF 960.22
    toluene 858.65
    isobutanol 1773.36
    1,4-dioxane 2863.38
    methyl acetate 1091.73
    THF 2647.16
    2-butanone 1190.34
    n-pentanol 1706.39
    sec-butanol 2366.91
    n-hexane 664.98
    ethylene glycol 476.56
    NMP 884.23
    cyclohexane 1425.84
    DMSO 1174.7
    n-butyl acetate 1583.25
    n-octanol 812.22
    chloroform 7519.29
    n-propyl acetate 987.62
    acetic acid 2609.47
    dichloromethane 6098.61
    cyclohexanone 1920.1
    propylene glycol 629.01
    isopropyl acetate 619.16
    DMAc 739.47
    2-ethoxyethanol 1583.14
    isopentanol 1696.35
    n-heptane 772.67
    ethyl formate 1157.85
    1,2-dichloroethane 2408.87
    n-hexanol 1956.55
    2-methoxyethanol 2339.55
    isobutyl acetate 548.59
    tetrachloromethane 1941.03
    n-pentyl acetate 835.55
    transcutol 2040.87
    n-heptanol 866.11
    ethylbenzene 533.76
    MIBK 453.91
    2-propoxyethanol 1698.65
    tert-butanol 2538.53
    MTBE 1504.87
    2-butoxyethanol 1076.92
    propionic acid 1476.99
    o-xylene 502.1
    formic acid 694.66
    diethyl ether 1862.15
    m-xylene 434.26
    p-xylene 734.22
    chlorobenzene 1278.55
    dimethyl carbonate 178.5
    n-octane 225.69
    formamide 731.52
    cyclopentanone 1325.98
    2-pentanone 872.56
    anisole 752.84
    cyclopentyl methyl ether 1238.22
    gamma-butyrolactone 1465.61
    1-methoxy-2-propanol 1304.48
    pyridine 2472.55
    3-pentanone 585.56
    furfural 1595.95
    n-dodecane 122.92
    diethylene glycol 959.44
    diisopropyl ether 398.61
    tert-amyl alcohol 2137.95
    acetylacetone 545.37
    n-hexadecane 135.76
    acetophenone 615.48
    methyl propionate 653.43
    isopentyl acetate 1109.38
    trichloroethylene 4141.93
    n-nonanol 663.7
    cyclohexanol 2289.86
    benzyl alcohol 803.18
    2-ethylhexanol 1209.94
    isooctanol 665.4
    dipropyl ether 1303.78
    1,2-dichlorobenzene 1052.48
    ethyl lactate 386.16
    propylene carbonate 1004.12
    n-methylformamide 956.64
    2-pentanol 1538.03
    n-pentane 705.91
    1-propoxy-2-propanol 1335.57
    1-methoxy-2-propyl acetate 619.86
    2-(2-methoxypropoxy) propanol 517.29
    mesitylene 276.23
    ε-caprolactone 1685.45
    p-cymene 464.77
    epichlorohydrin 2086.33
    1,1,1-trichloroethane 2808.7
    2-aminoethanol 1087.67
    morpholine-4-carbaldehyde 1232.6
    sulfolane 1263.0
    2,2,4-trimethylpentane 252.43
    2-methyltetrahydrofuran 2540.14
    n-hexyl acetate 960.12
    isooctane 151.81
    2-(2-butoxyethoxy)ethanol 757.17
    sec-butyl acetate 585.97
    tert-butyl acetate 531.25
    decalin 332.64
    glycerin 676.62
    diglyme 1586.16
    acrylic acid 1073.57
    isopropyl myristate 333.32
    n-butyric acid 2263.86
    acetyl acetate 633.22
    di(2-ethylhexyl) phthalate 297.98
    ethyl propionate 672.8
    nitromethane 1752.86
    1,2-diethoxyethane 1164.42
    benzonitrile 1364.48
    trioctyl phosphate 244.31
    1-bromopropane 2320.19
    gamma-valerolactone 1663.22
    n-decanol 432.25
    triethyl phosphate 382.41
    4-methyl-2-pentanol 628.91
    propionitrile 1855.52
    vinylene carbonate 1041.3
    1,1,2-trichlorotrifluoroethane 1697.62
    DMS 361.23
    cumene 358.41
    2-octanol 620.53
    2-hexanone 901.88
    octyl acetate 410.78
    limonene 772.36
    1,2-dimethoxyethane 2183.77
    ethyl orthosilicate 429.78
    tributyl phosphate 292.36
    diacetone alcohol 589.9
    N,N-dimethylaniline 486.97
    acrylonitrile 1696.47
    aniline 1147.47
    1,3-propanediol 1603.27
    bromobenzene 1375.09
    dibromomethane 4391.93
    1,1,2,2-tetrachloroethane 3499.95
    2-methyl-cyclohexyl acetate 619.19
    tetrabutyl urea 336.13
    diisobutyl methanol 580.21
    2-phenylethanol 807.23
    styrene 700.77
    dioctyl adipate 462.59
    dimethyl sulfate 238.35
    ethyl butyrate 1055.25
    methyl lactate 324.49
    butyl lactate 533.17
    diethyl carbonate 628.9
    propanediol butyl ether 693.3
    triethyl orthoformate 761.21
    p-tert-butyltoluene 420.5
    methyl 4-tert-butylbenzoate 464.99
    morpholine 3414.66
    tert-butylamine 2086.0
    n-dodecanol 317.6
    dimethoxymethane 709.4
    ethylene carbonate 935.85
    cyrene 438.81
    2-ethoxyethyl acetate 721.3
    2-ethylhexyl acetate 923.27
    1,2,4-trichlorobenzene 1151.11
    4-methylpyridine 1904.34
    dibutyl ether 1004.13
    2,6-dimethyl-4-heptanol 580.21
    DEF 991.52
    dimethyl isosorbide 740.86
    tetrachloroethylene 2667.61
    eugenol 495.98
    triacetin 578.58
    span 80 663.96
    1,4-butanediol 743.71
    1,1-dichloroethane 2953.67
    2-methyl-1-pentanol 1230.94
    methyl formate 626.79
    2-methyl-1-butanol 1687.66
    n-decane 226.14
    butyronitrile 2297.71
    3,7-dimethyl-1-octanol 697.25
    1-chlorooctane 585.66
    1-chlorotetradecane 213.78
    n-nonane 260.61
    undecane 154.1
    tert-butylcyclohexane 308.84
    cyclooctane 341.53
    cyclopentanol 1933.55
    tetrahydropyran 3564.44
    tert-amyl methyl ether 1045.91
    2,5,8-trioxanonane 858.56
    1-hexene 1476.73
    2-isopropoxyethanol 967.81
    2,2,2-trifluoroethanol 522.5
    methyl butyrate 1110.32

    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