5-Methylhexyl 2-methylbutanoate

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C12H24O2

    SMILES
    CCC(C)C(=O)OCCCCC(C)C

  • Odor profile

    Fruity 90.51%
    Herbal 62.99%
    Apple 60.31%
    Oily 51.18%
    Sweet 46.32%
    Green 41.14%
    Fatty 40.69%
    Winey 40.35%
    Floral 39.66%
    Waxy 33.41%

    Scent© AI

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    8.29 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    227°C

    Flash point est.
    88.46 ˚C

  • Synonyms

    • Isoheptyl 2-methylbutyrate
    • SCHEMBL7218963
    • 5-Methylhexyl 2-methylbutanoate
    • NSALWSUXLYVZBR-UHFFFAOYSA-N
    • Butanoic acid, 2-methyl-, 5-methylhexyl ester

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15718.87
    methanol 12892.49
    isopropanol 15272.56
    water 0.74
    ethyl acetate 15582.04
    n-propanol 12086.79
    acetone 18294.4
    n-butanol 10938.24
    acetonitrile 13459.69
    DMF 8422.29
    toluene 3217.89
    isobutanol 10418.27
    1,4-dioxane 11194.55
    methyl acetate 9432.17
    THF 12999.5
    2-butanone 13260.65
    n-pentanol 6672.8
    sec-butanol 12495.01
    n-hexane 3128.33
    ethylene glycol 606.52
    NMP 5642.54
    cyclohexane 3510.01
    DMSO 6774.39
    n-butyl acetate 12311.17
    n-octanol 3309.7
    chloroform 17107.82
    n-propyl acetate 8632.3
    acetic acid 7931.7
    dichloromethane 14842.74
    cyclohexanone 14677.92
    propylene glycol 1532.05
    isopropyl acetate 9981.05
    DMAc 5370.74
    2-ethoxyethanol 5526.09
    isopentanol 10483.24
    n-heptane 1076.06
    ethyl formate 6812.12
    1,2-dichloroethane 10735.36
    n-hexanol 7205.52
    2-methoxyethanol 8178.92
    isobutyl acetate 4905.84
    tetrachloromethane 3377.74
    n-pentyl acetate 5980.27
    transcutol 16075.91
    n-heptanol 3079.15
    ethylbenzene 2215.26
    MIBK 6528.94
    2-propoxyethanol 7164.79
    tert-butanol 16159.95
    MTBE 18265.64
    2-butoxyethanol 4162.79
    propionic acid 6129.31
    o-xylene 2159.46
    formic acid 1243.71
    diethyl ether 15037.72
    m-xylene 2315.89
    p-xylene 3233.32
    chlorobenzene 4966.26
    dimethyl carbonate 1363.54
    n-octane 512.85
    formamide 1949.08
    cyclopentanone 10854.42
    2-pentanone 11924.42
    anisole 3357.14
    cyclopentyl methyl ether 7728.08
    gamma-butyrolactone 9911.03
    1-methoxy-2-propanol 6894.98
    pyridine 8430.68
    3-pentanone 6525.72
    furfural 6195.32
    n-dodecane 294.98
    diethylene glycol 2838.68
    diisopropyl ether 4578.95
    tert-amyl alcohol 13146.18
    acetylacetone 8604.08
    n-hexadecane 352.94
    acetophenone 2978.69
    methyl propionate 6802.96
    isopentyl acetate 9893.82
    trichloroethylene 16768.6
    n-nonanol 2582.47
    cyclohexanol 8992.66
    benzyl alcohol 2593.81
    2-ethylhexanol 4523.6
    isooctanol 2690.11
    dipropyl ether 6033.68
    1,2-dichlorobenzene 4003.65
    ethyl lactate 1623.2
    propylene carbonate 5700.26
    n-methylformamide 4595.77
    2-pentanol 8911.44
    n-pentane 1898.2
    1-propoxy-2-propanol 6681.86
    1-methoxy-2-propyl acetate 5878.0
    2-(2-methoxypropoxy) propanol 2604.29
    mesitylene 1587.04
    ε-caprolactone 11388.8
    p-cymene 1390.22
    epichlorohydrin 11413.97
    1,1,1-trichloroethane 12943.32
    2-aminoethanol 2377.68
    morpholine-4-carbaldehyde 6093.64
    sulfolane 7492.75
    2,2,4-trimethylpentane 900.04
    2-methyltetrahydrofuran 13744.6
    n-hexyl acetate 7191.67
    isooctane 772.77
    2-(2-butoxyethoxy)ethanol 4176.4
    sec-butyl acetate 6256.66
    tert-butyl acetate 8057.76
    decalin 1193.08
    glycerin 1345.46
    diglyme 7409.56
    acrylic acid 3417.91
    isopropyl myristate 2024.08
    n-butyric acid 13211.47
    acetyl acetate 5874.34
    di(2-ethylhexyl) phthalate 1282.95
    ethyl propionate 5917.26
    nitromethane 10986.4
    1,2-diethoxyethane 9085.13
    benzonitrile 4852.62
    trioctyl phosphate 1085.13
    1-bromopropane 9423.06
    gamma-valerolactone 11663.56
    n-decanol 1656.47
    triethyl phosphate 1363.13
    4-methyl-2-pentanol 4427.99
    propionitrile 9283.61
    vinylene carbonate 4534.47
    1,1,2-trichlorotrifluoroethane 5603.17
    DMS 2846.79
    cumene 1522.6
    2-octanol 2684.17
    2-hexanone 8061.72
    octyl acetate 2429.71
    limonene 2680.85
    1,2-dimethoxyethane 10457.84
    ethyl orthosilicate 1525.81
    tributyl phosphate 1516.58
    diacetone alcohol 5608.79
    N,N-dimethylaniline 1991.44
    acrylonitrile 7185.77
    aniline 3658.6
    1,3-propanediol 4689.18
    bromobenzene 5574.61
    dibromomethane 11403.94
    1,1,2,2-tetrachloroethane 13962.96
    2-methyl-cyclohexyl acetate 3229.92
    tetrabutyl urea 1725.34
    diisobutyl methanol 2293.72
    2-phenylethanol 2843.98
    styrene 2673.05
    dioctyl adipate 2238.91
    dimethyl sulfate 1748.83
    ethyl butyrate 6123.73
    methyl lactate 1618.14
    butyl lactate 2962.94
    diethyl carbonate 2810.14
    propanediol butyl ether 3283.99
    triethyl orthoformate 3082.46
    p-tert-butyltoluene 1321.22
    methyl 4-tert-butylbenzoate 2352.64
    morpholine 14222.27
    tert-butylamine 11056.84
    n-dodecanol 1170.53
    dimethoxymethane 5227.17
    ethylene carbonate 4710.5
    cyrene 1753.97
    2-ethoxyethyl acetate 5287.48
    2-ethylhexyl acetate 6908.12
    1,2,4-trichlorobenzene 4241.38
    4-methylpyridine 9285.9
    dibutyl ether 5837.49
    2,6-dimethyl-4-heptanol 2293.72
    DEF 9645.0
    dimethyl isosorbide 3908.02
    tetrachloroethylene 8779.43
    eugenol 2094.99
    triacetin 3183.84
    span 80 2748.1
    1,4-butanediol 1861.06
    1,1-dichloroethane 15475.61
    2-methyl-1-pentanol 6263.24
    methyl formate 3059.24
    2-methyl-1-butanol 9130.46
    n-decane 627.25
    butyronitrile 12649.43
    3,7-dimethyl-1-octanol 3293.2
    1-chlorooctane 2529.77
    1-chlorotetradecane 759.15
    n-nonane 703.52
    undecane 406.32
    tert-butylcyclohexane 1172.45
    cyclooctane 822.99
    cyclopentanol 7557.83
    tetrahydropyran 17075.71
    tert-amyl methyl ether 9158.34
    2,5,8-trioxanonane 3814.18
    1-hexene 8027.79
    2-isopropoxyethanol 4412.7
    2,2,2-trifluoroethanol 1602.8
    methyl butyrate 9177.2

    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
Shanqiu Anaphalis margaritacea (L.) Benth.et Hook.(Shanqiu),fam.Asteraceae (Comp.) 0.21%