2-Butenoic acid, 1,3-dimethylbutyl ester

Overview IFRA Request a quote

  • Identifiers

    CAS number
    35206-51-0

    Molecular formula
    C10H18O2

    SMILES
    C/C=C/C(=O)OC(C)CC(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 87.75%
    Apple 56.92%
    Herbal 43.99%
    Chamomile 40.01%
    Green 37.9%
    Sweet 36.59%
    Pineapple 33.59%
    Berry 32.93%
    Winey 32.72%
    Tropical 31.72%

     

    Flavor
    Fruity 63.54%
    Tropical 37.6%
    Green 36.09%
    Sweet 31.41%
    Berry 28.96%
    Herbal 25.75%
    Cheese 22.84%
    Fruit 20.53%
    Animal 20.26%
    Stinky 19.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.1 (weak base)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    203°C

    Flash point

    • 69.44 ˚C est.

  • Synonyms

    • 35206-51-0
    • 2-Butenoic acid, 1,3-dimethylbutyl ester
    • Methylisobutylcarbinyl crotonate
    • EINECS 252-438-9
    • 4-methylpentan-2-yl (E)-but-2-enoate
    • SCHEMBL273806
    • SCHEMBL273808
    • VCLJLOIXTASTGU-AATRIKPKSA-N
    • DTXSID301243214
    • 2-Butenoic acid,1,3-dimethylbutyl ester
    • 2245852-26-8
    • NS00012274
    • 2-Butenoic acid, 1,3-dimethylbutyl ester, (2E)-

  • Applications

    2-Butenoic acid, 1,3-dimethylbutyl ester (CAS 35206-51-0) is primarily used as an intermediate in organic synthesis and as a fragrance-related ester, where it may contribute ester-like aroma notes. It may also function as a plasticizer or co-plasticizer in polymers and coatings to improve flexibility and processing. The compound can serve as a processing solvent or additive in industrial manufacturing, including coatings and inks. It is also evaluated as a precursor or intermediate for the synthesis of other specialty chemicals in fine chemical production. Subject to local regulations and formulation limits, it may find additional use in fragrance formulations or as a processing aid.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2407.97
    methanol 2717.69
    isopropanol 2048.11
    water 1.55
    ethyl acetate 1287.79
    n-propanol 1834.15
    acetone 2023.11
    n-butanol 1891.9
    acetonitrile 1297.52
    DMF 1867.69
    toluene 614.37
    isobutanol 1507.74
    1,4-dioxane 2375.17
    methyl acetate 962.54
    THF 4056.65
    2-butanone 1268.68
    n-pentanol 1248.32
    sec-butanol 1785.51
    n-hexane 760.64
    ethylene glycol 299.24
    NMP 2018.36
    cyclohexane 1016.31
    DMSO 1483.46
    n-butyl acetate 1444.19
    n-octanol 782.45
    chloroform 3866.99
    n-propyl acetate 746.73
    acetic acid 2322.28
    dichloromethane 2814.32
    cyclohexanone 2625.79
    propylene glycol 615.35
    isopropyl acetate 837.63
    DMAc 1164.41
    2-ethoxyethanol 811.04
    isopentanol 1483.62
    n-heptane 356.37
    ethyl formate 836.92
    1,2-dichloroethane 1695.57
    n-hexanol 2038.69
    2-methoxyethanol 1640.55
    isobutyl acetate 522.45
    tetrachloromethane 572.87
    n-pentyl acetate 712.15
    transcutol 2578.09
    n-heptanol 607.99
    ethylbenzene 388.94
    MIBK 797.37
    2-propoxyethanol 1755.11
    tert-butanol 2151.56
    MTBE 1506.67
    2-butoxyethanol 680.5
    propionic acid 1210.24
    o-xylene 399.64
    formic acid 481.99
    diethyl ether 1538.18
    m-xylene 479.3
    p-xylene 521.4
    chlorobenzene 1044.53
    dimethyl carbonate 309.87
    n-octane 119.63
    formamide 426.16
    cyclopentanone 2266.54
    2-pentanone 1284.62
    anisole 593.76
    cyclopentyl methyl ether 1814.14
    gamma-butyrolactone 2404.15
    1-methoxy-2-propanol 1304.46
    pyridine 1520.03
    3-pentanone 811.45
    furfural 1507.76
    n-dodecane 92.15
    diethylene glycol 845.4
    diisopropyl ether 543.27
    tert-amyl alcohol 1720.48
    acetylacetone 1127.69
    n-hexadecane 106.42
    acetophenone 540.45
    methyl propionate 843.96
    isopentyl acetate 1174.75
    trichloroethylene 3011.85
    n-nonanol 629.9
    cyclohexanol 2104.3
    benzyl alcohol 558.04
    2-ethylhexanol 968.72
    isooctanol 441.5
    dipropyl ether 922.39
    1,2-dichlorobenzene 825.65
    ethyl lactate 329.82
    propylene carbonate 1445.81
    n-methylformamide 816.22
    2-pentanol 1385.38
    n-pentane 551.91
    1-propoxy-2-propanol 1327.44
    1-methoxy-2-propyl acetate 911.9
    2-(2-methoxypropoxy) propanol 696.68
    mesitylene 337.44
    ε-caprolactone 1897.69
    p-cymene 297.32
    epichlorohydrin 2267.79
    1,1,1-trichloroethane 1868.91
    2-aminoethanol 702.75
    morpholine-4-carbaldehyde 1479.95
    sulfolane 2296.99
    2,2,4-trimethylpentane 201.74
    2-methyltetrahydrofuran 2961.79
    n-hexyl acetate 1295.78
    isooctane 164.9
    2-(2-butoxyethoxy)ethanol 954.67
    sec-butyl acetate 533.08
    tert-butyl acetate 931.69
    decalin 280.97
    glycerin 574.58
    diglyme 1313.34
    acrylic acid 882.19
    isopropyl myristate 443.34
    n-butyric acid 2011.86
    acetyl acetate 775.11
    di(2-ethylhexyl) phthalate 389.39
    ethyl propionate 590.39
    nitromethane 1842.93
    1,2-diethoxyethane 1001.06
    benzonitrile 856.17
    trioctyl phosphate 321.81
    1-bromopropane 1473.95
    gamma-valerolactone 2288.28
    n-decanol 438.13
    triethyl phosphate 302.37
    4-methyl-2-pentanol 660.63
    propionitrile 1057.07
    vinylene carbonate 1154.49
    1,1,2-trichlorotrifluoroethane 1425.47
    DMS 578.99
    cumene 277.45
    2-octanol 500.7
    2-hexanone 910.07
    octyl acetate 587.41
    limonene 602.56
    1,2-dimethoxyethane 1523.01
    ethyl orthosilicate 314.13
    tributyl phosphate 395.49
    diacetone alcohol 983.46
    N,N-dimethylaniline 427.18
    acrylonitrile 932.75
    aniline 769.98
    1,3-propanediol 1026.87
    bromobenzene 1096.41
    dibromomethane 2222.27
    1,1,2,2-tetrachloroethane 2667.98
    2-methyl-cyclohexyl acetate 646.29
    tetrabutyl urea 483.02
    diisobutyl methanol 467.12
    2-phenylethanol 729.28
    styrene 452.76
    dioctyl adipate 571.64
    dimethyl sulfate 458.56
    ethyl butyrate 702.79
    methyl lactate 413.53
    butyl lactate 541.66
    diethyl carbonate 442.67
    propanediol butyl ether 831.88
    triethyl orthoformate 487.89
    p-tert-butyltoluene 294.96
    methyl 4-tert-butylbenzoate 556.46
    morpholine 2974.39
    tert-butylamine 1551.4
    n-dodecanol 328.83
    dimethoxymethane 1101.18
    ethylene carbonate 1051.68
    cyrene 565.82
    2-ethoxyethyl acetate 715.96
    2-ethylhexyl acetate 905.89
    1,2,4-trichlorobenzene 936.02
    4-methylpyridine 1554.26
    dibutyl ether 890.55
    2,6-dimethyl-4-heptanol 467.12
    DEF 1180.06
    dimethyl isosorbide 1165.92
    tetrachloroethylene 1613.85
    eugenol 500.41
    triacetin 747.4
    span 80 813.93
    1,4-butanediol 409.17
    1,1-dichloroethane 2037.41
    2-methyl-1-pentanol 1054.38
    methyl formate 651.63
    2-methyl-1-butanol 1412.8
    n-decane 167.34
    butyronitrile 1606.15
    3,7-dimethyl-1-octanol 691.96
    1-chlorooctane 569.67
    1-chlorotetradecane 217.01
    n-nonane 184.86
    undecane 117.82
    tert-butylcyclohexane 268.2
    cyclooctane 265.57
    cyclopentanol 1982.25
    tetrahydropyran 3212.96
    tert-amyl methyl ether 1076.63
    2,5,8-trioxanonane 913.32
    1-hexene 1356.8
    2-isopropoxyethanol 615.27
    2,2,2-trifluoroethanol 484.95
    methyl butyrate 891.01

    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