1-Methylheptyl acetate

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  • Identifiers

    CAS number
    2051-50-5

    Molecular formula
    C10H20O2

    SMILES
    CCCCCCC(C)OC(=O)C

    Retention indicies (RI)

    • DB5: 1144.0
    • Carbowax: 1372.0

  • Odor profile

    Fruity 88.91%
    Floral 68.71%
    Green 67.5%
    Waxy 61.07%
    Herbal 58.83%
    Citrus 53.24%
    Fresh 50.84%
    Fatty 49.32%
    Sweet 47.53%
    Pear 43.37%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    195°C

    Flash point est.
    73.65 ˚C

  • Synonyms

    • 1-Methylheptyl acetate
    • 2-Octanol, 2-acetate
    • 2051-50-5
    • 2-Octyl acetate
    • octan-2-yl acetate
    • 2-Acetoxyoctane
    • 2-Octanol, acetate
    • sec-Octyl acetate
    • Acetic acid, sec-octyl ester
    • 5ZRY6M2NLV
    • 54515-77-4
    • NSC 65620
    • NSC-65620
    • DTXSID10862818
    • (+/-)-2-ACETOXYOCTANE
    • EINECS 218-123-5
    • EINECS 259-195-8
    • AI3-01981
    • UNII-5ZRY6M2NLV
    • UNII-7WE7PHE2FP
    • 7WE7PHE2FP
    • SCHEMBL30342
    • DTXCID40811536
    • NSC65620
    • AS-78237
    • NS00046502
    • D92937

  • Applications

    1-Methylheptyl acetate (CAS 2051-50-5) is a branched acetate ester used mainly as a medium-evaporation solvent with a mild fruity odor, applied in solventborne and waterborne coatings to dissolve nitrocellulose, acrylics, and alkyds and to enhance flow, leveling, gloss, and surface wetting; in printing inks and adhesives to lower viscosity, extend open time, and stabilize films; in cleaners and polishes to solubilize oils and waxes, and as a carrier for plasticizers and additives; it is also incorporated into fragrance formulations as a soft fruity modifier/fixative to round and prolong accords in personal care, deodorants, scented candles, and household cleaners, and is occasionally used as a precursor/intermediate in organic synthesis and as a property-tuning co-solvent for digital inks, roll-to-roll coatings, and finishes on wood, metal, and plastics.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6618.24
    methanol 7373.77
    isopropanol 5708.64
    water 0.78
    ethyl acetate 3557.12
    n-propanol 5161.65
    acetone 6909.28
    n-butanol 4505.91
    acetonitrile 3691.39
    DMF 4850.74
    toluene 1636.28
    isobutanol 4066.5
    1,4-dioxane 4848.91
    methyl acetate 2762.11
    THF 7297.32
    2-butanone 4329.08
    n-pentanol 2981.6
    sec-butanol 4519.9
    n-hexane 1917.54
    ethylene glycol 695.98
    NMP 3955.4
    cyclohexane 1482.02
    DMSO 5526.6
    n-butyl acetate 2834.48
    n-octanol 1048.26
    chloroform 6848.79
    n-propyl acetate 2025.58
    acetic acid 3571.07
    dichloromethane 5280.94
    cyclohexanone 6170.72
    propylene glycol 1333.74
    isopropyl acetate 2293.42
    DMAc 3313.41
    2-ethoxyethanol 2403.66
    isopentanol 3784.92
    n-heptane 422.61
    ethyl formate 1703.45
    1,2-dichloroethane 3720.81
    n-hexanol 3132.17
    2-methoxyethanol 4238.61
    isobutyl acetate 1273.24
    tetrachloromethane 1211.65
    n-pentyl acetate 1477.73
    transcutol 6572.01
    n-heptanol 887.85
    ethylbenzene 837.43
    MIBK 1996.6
    2-propoxyethanol 3367.2
    tert-butanol 6028.0
    MTBE 5347.09
    2-butoxyethanol 1377.76
    propionic acid 2921.95
    o-xylene 882.64
    formic acid 875.32
    diethyl ether 5342.17
    m-xylene 1054.29
    p-xylene 1057.6
    chlorobenzene 1965.28
    dimethyl carbonate 579.93
    n-octane 133.76
    formamide 1087.63
    cyclopentanone 4920.45
    2-pentanone 3820.54
    anisole 1309.02
    cyclopentyl methyl ether 4354.89
    gamma-butyrolactone 4331.87
    1-methoxy-2-propanol 3403.85
    pyridine 3595.68
    3-pentanone 2500.15
    furfural 2768.07
    n-dodecane 84.36
    diethylene glycol 1689.83
    diisopropyl ether 1337.7
    tert-amyl alcohol 4717.74
    acetylacetone 2743.85
    n-hexadecane 98.67
    acetophenone 1070.9
    methyl propionate 2338.0
    isopentyl acetate 2413.06
    trichloroethylene 5451.6
    n-nonanol 831.69
    cyclohexanol 4483.09
    benzyl alcohol 1169.6
    2-ethylhexanol 1653.17
    isooctanol 722.47
    dipropyl ether 1874.85
    1,2-dichlorobenzene 1445.98
    ethyl lactate 628.04
    propylene carbonate 2047.8
    n-methylformamide 2324.91
    2-pentanol 3159.23
    n-pentane 986.61
    1-propoxy-2-propanol 2570.33
    1-methoxy-2-propyl acetate 1878.0
    2-(2-methoxypropoxy) propanol 1227.39
    mesitylene 663.49
    ε-caprolactone 4136.23
    p-cymene 432.33
    epichlorohydrin 4589.56
    1,1,1-trichloroethane 3967.82
    2-aminoethanol 1863.26
    morpholine-4-carbaldehyde 3256.92
    sulfolane 4823.78
    2,2,4-trimethylpentane 340.16
    2-methyltetrahydrofuran 6498.29
    n-hexyl acetate 2210.27
    isooctane 237.32
    2-(2-butoxyethoxy)ethanol 1807.73
    sec-butyl acetate 1410.0
    tert-butyl acetate 2402.06
    decalin 508.3
    glycerin 1260.99
    diglyme 2883.52
    acrylic acid 1863.05
    isopropyl myristate 614.32
    n-butyric acid 4192.52
    acetyl acetate 1587.28
    di(2-ethylhexyl) phthalate 551.51
    ethyl propionate 1602.84
    nitromethane 4175.83
    1,2-diethoxyethane 2455.71
    benzonitrile 1674.81
    trioctyl phosphate 414.2
    1-bromopropane 3515.88
    gamma-valerolactone 5105.71
    n-decanol 549.29
    triethyl phosphate 498.71
    4-methyl-2-pentanol 1439.13
    propionitrile 3088.48
    vinylene carbonate 1703.52
    1,1,2-trichlorotrifluoroethane 2895.22
    DMS 1121.34
    cumene 517.14
    2-octanol 741.07
    2-hexanone 2609.37
    octyl acetate 776.19
    limonene 924.54
    1,2-dimethoxyethane 4316.06
    ethyl orthosilicate 546.62
    tributyl phosphate 594.27
    diacetone alcohol 2269.83
    N,N-dimethylaniline 864.0
    acrylonitrile 2816.45
    aniline 2079.65
    1,3-propanediol 2430.9
    bromobenzene 2164.47
    dibromomethane 4333.05
    1,1,2,2-tetrachloroethane 5165.83
    2-methyl-cyclohexyl acetate 1108.77
    tetrabutyl urea 724.53
    diisobutyl methanol 732.09
    2-phenylethanol 1165.62
    styrene 1093.52
    dioctyl adipate 893.55
    dimethyl sulfate 985.3
    ethyl butyrate 1387.27
    methyl lactate 848.08
    butyl lactate 1021.49
    diethyl carbonate 713.85
    propanediol butyl ether 1467.88
    triethyl orthoformate 901.59
    p-tert-butyltoluene 432.02
    methyl 4-tert-butylbenzoate 904.38
    morpholine 6911.83
    tert-butylamine 4062.94
    n-dodecanol 392.81
    dimethoxymethane 2400.98
    ethylene carbonate 1650.86
    cyrene 945.45
    2-ethoxyethyl acetate 1556.93
    2-ethylhexyl acetate 1782.57
    1,2,4-trichlorobenzene 1655.88
    4-methylpyridine 3982.47
    dibutyl ether 1761.97
    2,6-dimethyl-4-heptanol 732.09
    DEF 3611.71
    dimethyl isosorbide 1820.27
    tetrachloroethylene 3311.93
    eugenol 851.45
    triacetin 1306.31
    span 80 1283.98
    1,4-butanediol 963.74
    1,1-dichloroethane 4704.62
    2-methyl-1-pentanol 2493.02
    methyl formate 1399.12
    2-methyl-1-butanol 3681.5
    n-decane 172.3
    butyronitrile 3573.19
    3,7-dimethyl-1-octanol 1142.09
    1-chlorooctane 776.07
    1-chlorotetradecane 241.08
    n-nonane 195.62
    undecane 113.36
    tert-butylcyclohexane 472.08
    cyclooctane 374.26
    cyclopentanol 4143.15
    tetrahydropyran 7708.69
    tert-amyl methyl ether 3334.52
    2,5,8-trioxanonane 1776.17
    1-hexene 4069.41
    2-isopropoxyethanol 1824.48
    2,2,2-trifluoroethanol 808.92
    methyl butyrate 2345.5

    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

Botanical

Name CAS Botanical Proportion
Rue (Malaysia) 1 8014-29-7 Ruta graveolens L., fam. Rutaceae 0.25%
Rue (Malaysia) 2 8014-29-7 Ruta angustifolia Pers., fam. Rutaceae 0.2%
Rue (Egypt) 8014-29-7 Ruta graveolens L., fam. Rutaceae 0.2%
Rue (China) 1 8014-29-7 Ruta graveolens L., fam. Rutaceae 0.4%
Rue (China) 2 8014-29-7 Ruta graveolens L., fam. Rutaceae 0.48%
Ruta chalepensis (Greece) Ruta chalepensis L., fam. Rutaceae 0.05%