Benzyl 2,3-dimethylcrotonate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    7492-69-5

    Molecular formula
    C13H16O2

    SMILES
    CC(=C(C)C(=O)OCC1=CC=CC=C1)C

  • Odor profile

    Fragrance
    Fruity 75.93%
    Herbal 75.07%
    Floral 50.33%
    Spicy 50.11%
    Sweet 44.48%
    Rose 40.83%
    Chamomile 39.35%
    Mint 36.94%
    Warm 36.83%
    Apple 32.59%

     

    Flavor
    Fruity 59.56%
    Herbal 45.05%
    Rose 43.33%
    Sweet 41.1%
    Floral 40.21%
    Balsam 34.85%
    Spicy 31.13%
    Berry 27.45%
    Earthy 27.15%
    Herb 26.28%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.77 (neutral)

    Molecular weight
    204.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    271°C

    Flash point

    • 122.54 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in organic solvents, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • benzyl 2,3-dimethylbut-2-enoate
    • BENZYL 2,3-DIMETHYLCROTONATE
    • Benzyl methyltiglate
    • 7492-69-5
    • Benzyl 2,3-dimethyl-2-butenoate
    • 2-Butenoic acid, 2,3-dimethyl-, phenylmethyl ester
    • FEMA No. 2143
    • Phenylmethyl 2,3-dimethyl-2-butenoate
    • UNII-Q2Z1O33EAA
    • Crotonic acid, 2,3-dimethyl-, benzyl ester
    • Q2Z1O33EAA
    • DTXSID20225894
    • BENZYL 2,3-DIMETHYLCROTONATE [FHFI]
    • SCHEMBL859883
    • FEMA 2143
    • DTXCID50148385
    • CHEBI:195936
    • LHDWSNQMWAZQPX-UHFFFAOYSA-N
    • phenylmethyl 2,3-dimethylbut-2-enoate
    • DA-35133
    • NS00022748
    • EN300-7206915
    • Q27286936
    • 616-168-9

  • Applications

    Benzyl 2,3-dimethylcrotonate (CAS 7492-69-5) is commonly used as an intermediate in organic synthesis, enabling access to substituted esters and fragrance-related compounds. In perfumery and cosmetics it serves as a fragrance ingredient or odorant carrier, potentially contributing green or fruity notes in formulated products. It is sometimes evaluated for use as a solvent or formulation aid in specialty formulations. In coatings, inks, and some household products, it can be employed as a scent additive, subject to formulation constraints. It may also be explored for incorporation into polymer or plastic formulation workflows where aroma components are desired.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 560.61
    methanol 554.51
    isopropanol 444.42
    water 1.31
    ethyl acetate 1151.44
    n-propanol 516.4
    acetone 852.2
    n-butanol 498.7
    acetonitrile 1103.65
    DMF 965.8
    toluene 378.86
    isobutanol 413.22
    1,4-dioxane 1667.46
    methyl acetate 999.8
    THF 950.04
    2-butanone 986.04
    n-pentanol 372.25
    sec-butanol 556.34
    n-hexane 127.07
    ethylene glycol 48.46
    NMP 503.65
    cyclohexane 134.8
    DMSO 404.86
    n-butyl acetate 691.38
    n-octanol 191.91
    chloroform 2751.4
    n-propyl acetate 704.85
    acetic acid 787.68
    dichloromethane 2080.58
    cyclohexanone 1020.24
    propylene glycol 91.38
    isopropyl acetate 653.96
    DMAc 967.22
    2-ethoxyethanol 576.83
    isopentanol 525.99
    n-heptane 42.26
    ethyl formate 478.48
    1,2-dichloroethane 1711.43
    n-hexanol 404.26
    2-methoxyethanol 767.67
    isobutyl acetate 412.43
    tetrachloromethane 265.2
    n-pentyl acetate 346.94
    transcutol 2141.15
    n-heptanol 220.1
    ethylbenzene 362.87
    MIBK 487.28
    2-propoxyethanol 568.88
    tert-butanol 759.92
    MTBE 1050.67
    2-butoxyethanol 388.41
    propionic acid 499.61
    o-xylene 288.38
    formic acid 209.63
    diethyl ether 1179.45
    m-xylene 248.19
    p-xylene 507.73
    chlorobenzene 692.51
    dimethyl carbonate 293.37
    n-octane 25.43
    formamide 567.28
    cyclopentanone 841.29
    2-pentanone 694.86
    anisole 724.47
    cyclopentyl methyl ether 469.79
    gamma-butyrolactone 916.19
    1-methoxy-2-propanol 533.39
    pyridine 1128.23
    3-pentanone 683.0
    furfural 809.16
    n-dodecane 18.28
    diethylene glycol 320.95
    diisopropyl ether 297.74
    tert-amyl alcohol 754.93
    acetylacetone 746.36
    n-hexadecane 21.25
    acetophenone 598.39
    methyl propionate 672.95
    isopentyl acetate 643.06
    trichloroethylene 2867.07
    n-nonanol 186.97
    cyclohexanol 409.99
    benzyl alcohol 387.97
    2-ethylhexanol 269.59
    isooctanol 202.9
    dipropyl ether 342.65
    1,2-dichlorobenzene 653.57
    ethyl lactate 203.25
    propylene carbonate 580.23
    n-methylformamide 528.05
    2-pentanol 402.92
    n-pentane 73.19
    1-propoxy-2-propanol 407.14
    1-methoxy-2-propyl acetate 551.82
    2-(2-methoxypropoxy) propanol 412.97
    mesitylene 178.89
    ε-caprolactone 882.13
    p-cymene 145.77
    epichlorohydrin 1397.44
    1,1,1-trichloroethane 1440.85
    2-aminoethanol 193.12
    morpholine-4-carbaldehyde 795.71
    sulfolane 683.81
    2,2,4-trimethylpentane 54.9
    2-methyltetrahydrofuran 886.83
    n-hexyl acetate 481.92
    isooctane 40.95
    2-(2-butoxyethoxy)ethanol 606.55
    sec-butyl acetate 535.95
    tert-butyl acetate 671.54
    decalin 90.28
    glycerin 131.54
    diglyme 1171.8
    acrylic acid 410.05
    isopropyl myristate 188.42
    n-butyric acid 705.16
    acetyl acetate 658.6
    di(2-ethylhexyl) phthalate 147.69
    ethyl propionate 618.52
    nitromethane 1419.25
    1,2-diethoxyethane 847.19
    benzonitrile 488.5
    trioctyl phosphate 99.85
    1-bromopropane 813.88
    gamma-valerolactone 1117.11
    n-decanol 132.43
    triethyl phosphate 200.39
    4-methyl-2-pentanol 259.62
    propionitrile 746.8
    vinylene carbonate 637.18
    1,1,2-trichlorotrifluoroethane 689.21
    DMS 437.23
    cumene 240.81
    2-octanol 160.65
    2-hexanone 632.32
    octyl acetate 227.17
    limonene 193.16
    1,2-dimethoxyethane 1283.75
    ethyl orthosilicate 201.17
    tributyl phosphate 150.94
    diacetone alcohol 532.44
    N,N-dimethylaniline 406.35
    acrylonitrile 827.47
    aniline 462.46
    1,3-propanediol 355.79
    bromobenzene 717.55
    dibromomethane 1356.98
    1,1,2,2-tetrachloroethane 2370.47
    2-methyl-cyclohexyl acetate 346.19
    tetrabutyl urea 176.99
    diisobutyl methanol 158.67
    2-phenylethanol 370.98
    styrene 454.58
    dioctyl adipate 255.39
    dimethyl sulfate 336.87
    ethyl butyrate 491.9
    methyl lactate 204.43
    butyl lactate 229.06
    diethyl carbonate 353.96
    propanediol butyl ether 271.94
    triethyl orthoformate 318.52
    p-tert-butyltoluene 138.42
    methyl 4-tert-butylbenzoate 384.0
    morpholine 1556.3
    tert-butylamine 533.79
    n-dodecanol 96.23
    dimethoxymethane 654.07
    ethylene carbonate 533.66
    cyrene 289.92
    2-ethoxyethyl acetate 525.35
    2-ethylhexyl acetate 493.29
    1,2,4-trichlorobenzene 670.32
    4-methylpyridine 991.3
    dibutyl ether 352.49
    2,6-dimethyl-4-heptanol 158.67
    DEF 854.97
    dimethyl isosorbide 633.89
    tetrachloroethylene 1401.25
    eugenol 380.62
    triacetin 405.7
    span 80 298.41
    1,4-butanediol 132.48
    1,1-dichloroethane 1578.77
    2-methyl-1-pentanol 444.76
    methyl formate 359.06
    2-methyl-1-butanol 514.97
    n-decane 33.12
    butyronitrile 658.23
    3,7-dimethyl-1-octanol 222.59
    1-chlorooctane 161.91
    1-chlorotetradecane 62.75
    n-nonane 31.02
    undecane 23.35
    tert-butylcyclohexane 85.48
    cyclooctane 41.05
    cyclopentanol 295.4
    tetrahydropyran 1244.01
    tert-amyl methyl ether 683.31
    2,5,8-trioxanonane 732.01
    1-hexene 404.8
    2-isopropoxyethanol 439.67
    2,2,2-trifluoroethanol 260.62
    methyl butyrate 801.35

    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