1-Pentanol, 2-methyl-, 1-acetate

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  • Identifiers

    CAS number
    7789-99-3

    Molecular formula
    C8H16O2

    SMILES
    CCCC(C)COC(=O)C

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 96.53%
    Sweet 78.66%
    Banana 63.04%
    Apple 55.53%
    Ethereal 50.32%
    Pear 48.68%
    Green 44.68%
    Pineapple 41.85%
    Tropical 40.71%
    Herbal 40.52%

     

    Flavor
    Fruity 60.13%
    Sweet 57.33%
    Banana 53.01%
    Herbal 45.82%
    Bitter 44.76%
    Fruit 43.59%
    Green 41.19%
    Tropical 39.19%
    Ethereal 37.83%
    Apple 33.17%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.75 (weak base)

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    159°C

    Flash point

    • 49.97 ˚C est.

  • Synonyms

    • 2-Methylpentyl acetate
    • Acetic acid 2-methylpentyl ester
    • BRN 1749805
    • ACETIC ACID, 2-METHYLPENTYL ESTER
    • 1-Pentanol, 2-methyl-, 1-acetate
    • DTXSID6052532
    • 4-02-00-00160 (Beilstein Handbook Reference)
    • RefChem:76884
    • DTXCID3031105
    • 672-745-5
    • UZTVUHTZGGZFCI-UHFFFAOYSA-N
    • 7789-99-3
    • 2-Methylamyl acetate
    • 1-Pentanol, 2-methyl-, acetate
    • ACETICACID2-METHYLPENTYLESTER
    • Acetic acid, 2-methylamyl ester
    • MFCD00060103
    • 2-Methylamylester kyseliny octove
    • 2-Methylamylester kyseliny octove [Czech]
    • 2-methyl-1-pentyl acetate
    • SCHEMBL128407
    • SCHEMBL1985053
    • SCHEMBL6795926
    • SY055179
    • A1079
    • 7789-99-3

  • Applications

    Isohexyl acetate is commonly used as a fragrance and flavor ingredient, providing fruity, banana-like notes in perfumery and flavor formulations; it also serves as a solvent and processing aid in coatings, inks, and adhesives; in cosmetics and personal care, it is typically employed as a fragrance component; it can be produced as an intermediate in organic synthesis for specialty chemicals; and it may be used in household products such as air fresheners and cleaners to impart a light fruity aroma; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3746.18
    methanol 5093.11
    isopropanol 3086.81
    water 4.37
    ethyl acetate 1199.01
    n-propanol 2622.85
    acetone 2351.93
    n-butanol 2274.42
    acetonitrile 1435.44
    DMF 2000.17
    toluene 566.52
    isobutanol 1916.2
    1,4-dioxane 2090.25
    methyl acetate 1118.45
    THF 2544.23
    2-butanone 1537.91
    n-pentanol 1519.08
    sec-butanol 2289.08
    n-hexane 466.54
    ethylene glycol 661.54
    NMP 1504.8
    cyclohexane 354.76
    DMSO 1918.52
    n-butyl acetate 1171.72
    n-octanol 585.0
    chloroform 3171.31
    n-propyl acetate 740.06
    acetic acid 2282.69
    dichloromethane 2126.88
    cyclohexanone 2114.96
    propylene glycol 991.32
    isopropyl acetate 795.74
    DMAc 1443.18
    2-ethoxyethanol 1365.39
    isopentanol 1899.82
    n-heptane 119.08
    ethyl formate 881.26
    1,2-dichloroethane 1330.71
    n-hexanol 1600.82
    2-methoxyethanol 2325.84
    isobutyl acetate 531.21
    tetrachloromethane 647.23
    n-pentyl acetate 591.99
    transcutol 3037.51
    n-heptanol 524.02
    ethylbenzene 366.01
    MIBK 753.71
    2-propoxyethanol 1840.21
    tert-butanol 3069.11
    MTBE 1999.3
    2-butoxyethanol 814.84
    propionic acid 1518.37
    o-xylene 388.16
    formic acid 784.36
    diethyl ether 1429.33
    m-xylene 416.26
    p-xylene 457.62
    chlorobenzene 828.83
    dimethyl carbonate 228.62
    n-octane 46.63
    formamide 674.26
    cyclopentanone 1810.15
    2-pentanone 1210.35
    anisole 664.26
    cyclopentyl methyl ether 1278.59
    gamma-butyrolactone 1671.05
    1-methoxy-2-propanol 1674.32
    pyridine 1503.56
    3-pentanone 724.7
    furfural 1408.53
    n-dodecane 34.94
    diethylene glycol 1194.0
    diisopropyl ether 396.82
    tert-amyl alcohol 2396.24
    acetylacetone 948.8
    n-hexadecane 39.96
    acetophenone 570.26
    methyl propionate 728.23
    isopentyl acetate 1000.24
    trichloroethylene 2351.81
    n-nonanol 451.46
    cyclohexanol 1726.15
    benzyl alcohol 680.22
    2-ethylhexanol 741.25
    isooctanol 406.05
    dipropyl ether 593.91
    1,2-dichlorobenzene 682.16
    ethyl lactate 355.4
    propylene carbonate 947.72
    n-methylformamide 1137.43
    2-pentanol 1455.14
    n-pentane 285.56
    1-propoxy-2-propanol 1214.76
    1-methoxy-2-propyl acetate 751.43
    2-(2-methoxypropoxy) propanol 678.93
    mesitylene 267.68
    ε-caprolactone 1596.95
    p-cymene 223.53
    epichlorohydrin 1730.35
    1,1,1-trichloroethane 1617.11
    2-aminoethanol 1389.28
    morpholine-4-carbaldehyde 1556.59
    sulfolane 1721.37
    2,2,4-trimethylpentane 140.38
    2-methyltetrahydrofuran 2250.23
    n-hexyl acetate 894.59
    isooctane 95.52
    2-(2-butoxyethoxy)ethanol 982.25
    sec-butyl acetate 574.78
    tert-butyl acetate 847.11
    decalin 157.81
    glycerin 983.11
    diglyme 1436.84
    acrylic acid 1166.27
    isopropyl myristate 268.77
    n-butyric acid 2024.47
    acetyl acetate 622.68
    di(2-ethylhexyl) phthalate 299.7
    ethyl propionate 549.3
    nitromethane 1846.93
    1,2-diethoxyethane 972.04
    benzonitrile 924.04
    trioctyl phosphate 214.74
    1-bromopropane 1206.8
    gamma-valerolactone 2080.8
    n-decanol 300.47
    triethyl phosphate 225.53
    4-methyl-2-pentanol 713.08
    propionitrile 1255.37
    vinylene carbonate 862.73
    1,1,2-trichlorotrifluoroethane 1486.37
    DMS 471.17
    cumene 254.69
    2-octanol 387.18
    2-hexanone 975.68
    octyl acetate 357.32
    limonene 381.7
    1,2-dimethoxyethane 1909.79
    ethyl orthosilicate 252.41
    tributyl phosphate 280.29
    diacetone alcohol 1004.01
    N,N-dimethylaniline 436.77
    acrylonitrile 1238.29
    aniline 874.21
    1,3-propanediol 1645.14
    bromobenzene 830.89
    dibromomethane 1653.36
    1,1,2,2-tetrachloroethane 2227.42
    2-methyl-cyclohexyl acetate 478.16
    tetrabutyl urea 317.94
    diisobutyl methanol 359.76
    2-phenylethanol 700.84
    styrene 463.56
    dioctyl adipate 392.91
    dimethyl sulfate 393.38
    ethyl butyrate 549.6
    methyl lactate 456.01
    butyl lactate 502.67
    diethyl carbonate 327.53
    propanediol butyl ether 971.29
    triethyl orthoformate 386.16
    p-tert-butyltoluene 223.16
    methyl 4-tert-butylbenzoate 463.69
    morpholine 2733.41
    tert-butylamine 1898.65
    n-dodecanol 212.87
    dimethoxymethane 849.32
    ethylene carbonate 752.03
    cyrene 542.64
    2-ethoxyethyl acetate 676.24
    2-ethylhexyl acetate 720.41
    1,2,4-trichlorobenzene 802.34
    4-methylpyridine 1586.31
    dibutyl ether 570.85
    2,6-dimethyl-4-heptanol 359.76
    DEF 1229.02
    dimethyl isosorbide 853.58
    tetrachloroethylene 1553.3
    eugenol 504.55
    triacetin 626.39
    span 80 710.54
    1,4-butanediol 718.61
    1,1-dichloroethane 1842.83
    2-methyl-1-pentanol 1294.22
    methyl formate 754.85
    2-methyl-1-butanol 1797.37
    n-decane 66.23
    butyronitrile 1581.59
    3,7-dimethyl-1-octanol 607.63
    1-chlorooctane 317.7
    1-chlorotetradecane 101.9
    n-nonane 70.19
    undecane 46.05
    tert-butylcyclohexane 165.79
    cyclooctane 90.7
    cyclopentanol 1742.95
    tetrahydropyran 2435.2
    tert-amyl methyl ether 1218.99
    2,5,8-trioxanonane 897.27
    1-hexene 1277.72
    2-isopropoxyethanol 977.95
    2,2,2-trifluoroethanol 544.47
    methyl butyrate 891.92

    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