Isobutyl 2-methylvalerate

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  • Identifiers

    CAS number
    6297-42-3

    Molecular formula
    C10H20O2

    SMILES
    CCCC(C)C(=O)OCC(C)C

  • Odor profile

    Fragrance
    Fruity 92.12%
    Apple 59.44%
    Fatty 54.98%
    Oily 52.23%
    Sweet 47.47%
    Winey 45.73%
    Herbal 38.59%
    Floral 38.31%
    Pineapple 38.23%
    Tropical 37.47%

     

    Flavor
    Fruity 79.18%
    Green 67.38%
    Sweet 56.41%
    Apple 53.06%
    Tropical 51.25%
    Pineapple 42.36%
    Berry 41.49%
    Banana 31.25%
    Ripe 30.25%
    Pear 30.08%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.32 (weak base)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    185°C

    Flash point

    • 65.12 ˚C est.

  • Synonyms

    • Isobutyl 2-methylvalerate
    • 6297-42-3
    • 2-methylpropyl 2-methylpentanoate
    • Isobutyl 2-methylpentanoate
    • Isobutyl 2-methylpentanoate #
    • SCHEMBL3904364
    • VSNXGQJZBDUEOD-UHFFFAOYSA-
    • DTXSID10280654
    • VSNXGQJZBDUEOD-UHFFFAOYSA-N
    • NSC17886
    • NSC-17886
    • Pentanoic acid, 2-methyl, 2-methylpropyl ester
    • InChI=1/C10H20O2/c1-5-6-9(4)10(11)12-7-8(2)3/h8-9H,5-7H2,1-4H3

  • Applications

    Isobutyl 2-methylvalerate is used primarily as a fragrance ingredient in perfumery, contributing fruity notes to fragrance formulations; in cosmetics and personal-care products it is employed as a scent additive and can function as a fragrance solvent or carrier within formulations; in the flavor industry it may be used as a flavor/aroma component in limited applications; in household products such as cleaners and air fresheners it serves as a fragrance ingredient to impart odor profiles; in industrial manufacturing it is encountered as an intermediate in fragrance synthesis and related processes; in coatings and inks it may be added as a fragrance additive to impart odor; usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3951.56
    methanol 4036.62
    isopropanol 3357.12
    water 2.89
    ethyl acetate 1645.21
    n-propanol 2877.57
    acetone 2144.6
    n-butanol 3080.31
    acetonitrile 2005.11
    DMF 1969.77
    toluene 1078.76
    isobutanol 2492.7
    1,4-dioxane 2890.15
    methyl acetate 1375.31
    THF 3122.54
    2-butanone 1930.48
    n-pentanol 2463.87
    sec-butanol 3204.37
    n-hexane 800.25
    ethylene glycol 404.43
    NMP 1552.44
    cyclohexane 923.81
    DMSO 1362.59
    n-butyl acetate 3066.79
    n-octanol 1562.81
    chloroform 5992.7
    n-propyl acetate 1414.97
    acetic acid 2469.24
    dichloromethane 4068.37
    cyclohexanone 2912.47
    propylene glycol 732.43
    isopropyl acetate 1215.99
    DMAc 1543.25
    2-ethoxyethanol 1766.49
    isopentanol 2843.55
    n-heptane 504.87
    ethyl formate 1619.51
    1,2-dichloroethane 2309.92
    n-hexanol 3206.3
    2-methoxyethanol 2444.77
    isobutyl acetate 1035.96
    tetrachloromethane 1102.48
    n-pentyl acetate 1477.03
    transcutol 3598.0
    n-heptanol 1510.05
    ethylbenzene 898.65
    MIBK 1165.41
    2-propoxyethanol 2506.75
    tert-butanol 3451.35
    MTBE 2622.12
    2-butoxyethanol 1786.73
    propionic acid 1478.99
    o-xylene 748.28
    formic acid 750.06
    diethyl ether 1937.5
    m-xylene 757.38
    p-xylene 1261.68
    chlorobenzene 1606.36
    dimethyl carbonate 322.09
    n-octane 246.92
    formamide 734.11
    cyclopentanone 2202.57
    2-pentanone 1752.38
    anisole 1250.87
    cyclopentyl methyl ether 1492.01
    gamma-butyrolactone 2133.93
    1-methoxy-2-propanol 1709.49
    pyridine 2572.9
    3-pentanone 993.04
    furfural 2306.95
    n-dodecane 172.15
    diethylene glycol 1226.36
    diisopropyl ether 710.91
    tert-amyl alcohol 3226.69
    acetylacetone 1259.21
    n-hexadecane 190.89
    acetophenone 1150.45
    methyl propionate 939.95
    isopentyl acetate 2844.45
    trichloroethylene 4330.82
    n-nonanol 1218.01
    cyclohexanol 2556.29
    benzyl alcohol 1249.3
    2-ethylhexanol 2052.5
    isooctanol 1257.11
    dipropyl ether 1316.15
    1,2-dichlorobenzene 1332.67
    ethyl lactate 581.53
    propylene carbonate 1615.7
    n-methylformamide 1222.28
    2-pentanol 2316.58
    n-pentane 563.0
    1-propoxy-2-propanol 2118.26
    1-methoxy-2-propyl acetate 1361.37
    2-(2-methoxypropoxy) propanol 1111.62
    mesitylene 526.32
    ε-caprolactone 2506.15
    p-cymene 693.22
    epichlorohydrin 2760.67
    1,1,1-trichloroethane 2746.44
    2-aminoethanol 1093.29
    morpholine-4-carbaldehyde 1781.96
    sulfolane 1814.16
    2,2,4-trimethylpentane 326.92
    2-methyltetrahydrofuran 2794.86
    n-hexyl acetate 2050.56
    isooctane 261.21
    2-(2-butoxyethoxy)ethanol 1587.42
    sec-butyl acetate 1028.7
    tert-butyl acetate 1243.3
    decalin 427.59
    glycerin 706.22
    diglyme 2564.64
    acrylic acid 1107.19
    isopropyl myristate 680.35
    n-butyric acid 2903.86
    acetyl acetate 897.08
    di(2-ethylhexyl) phthalate 603.75
    ethyl propionate 968.3
    nitromethane 2074.86
    1,2-diethoxyethane 1744.74
    benzonitrile 2002.97
    trioctyl phosphate 505.47
    1-bromopropane 2066.55
    gamma-valerolactone 2881.32
    n-decanol 840.07
    triethyl phosphate 527.12
    4-methyl-2-pentanol 1235.99
    propionitrile 1924.68
    vinylene carbonate 1542.58
    1,1,2-trichlorotrifluoroethane 1887.96
    DMS 743.04
    cumene 657.29
    2-octanol 1211.6
    2-hexanone 1773.89
    octyl acetate 913.8
    limonene 1069.16
    1,2-dimethoxyethane 2896.69
    ethyl orthosilicate 572.63
    tributyl phosphate 611.32
    diacetone alcohol 1267.16
    N,N-dimethylaniline 865.53
    acrylonitrile 1768.1
    aniline 1217.32
    1,3-propanediol 1839.15
    bromobenzene 1720.39
    dibromomethane 3132.87
    1,1,2,2-tetrachloroethane 3749.51
    2-methyl-cyclohexyl acetate 1169.9
    tetrabutyl urea 701.62
    diisobutyl methanol 951.04
    2-phenylethanol 1428.4
    styrene 1080.97
    dioctyl adipate 872.97
    dimethyl sulfate 385.96
    ethyl butyrate 1455.1
    methyl lactate 506.21
    butyl lactate 1120.09
    diethyl carbonate 899.4
    propanediol butyl ether 1494.49
    triethyl orthoformate 966.75
    p-tert-butyltoluene 643.34
    methyl 4-tert-butylbenzoate 966.16
    morpholine 3360.3
    tert-butylamine 2705.23
    n-dodecanol 615.71
    dimethoxymethane 1041.41
    ethylene carbonate 1363.17
    cyrene 770.38
    2-ethoxyethyl acetate 1312.68
    2-ethylhexyl acetate 2168.05
    1,2,4-trichlorobenzene 1400.85
    4-methylpyridine 2896.77
    dibutyl ether 1468.54
    2,6-dimethyl-4-heptanol 951.04
    DEF 1644.88
    dimethyl isosorbide 1382.33
    tetrachloroethylene 2554.35
    eugenol 1063.59
    triacetin 1013.87
    span 80 1217.98
    1,4-butanediol 946.86
    1,1-dichloroethane 3013.72
    2-methyl-1-pentanol 2419.12
    methyl formate 897.19
    2-methyl-1-butanol 2540.37
    n-decane 308.62
    butyronitrile 2888.92
    3,7-dimethyl-1-octanol 1462.01
    1-chlorooctane 960.92
    1-chlorotetradecane 355.17
    n-nonane 332.62
    undecane 218.93
    tert-butylcyclohexane 451.3
    cyclooctane 275.13
    cyclopentanol 2098.84
    tetrahydropyran 3431.22
    tert-amyl methyl ether 1820.18
    2,5,8-trioxanonane 1481.62
    1-hexene 1958.93
    2-isopropoxyethanol 1377.6
    2,2,2-trifluoroethanol 532.93
    methyl butyrate 1713.86

    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