Benzyl 2-methylbut-2-enoate

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  • Identifiers

    CAS number
    67674-41-3

    Molecular formula
    C12H14O2

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

    Retention indicies (RI)

    • DB5: 1496.0
    • Carbowax: 2103.0

  • Odor profile

    Green 74.93%
    Sweet 73.33%
    Herbal 71.34%
    Floral 69.31%
    Balsamic 57.28%
    Woody 50.51%
    Spicy 49.45%
    Fruity 48.47%
    Earthy 40.83%
    Anisic 36.84%

    Scent© AI

  • Properties

    XLogP3-AA
    2.8

    Molecular weight
    190.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    258°C

    Flash point est.
    117.67 ˚C

  • Synonyms

    • benzyl 2-methylbut-2-enoate
    • 67674-41-3
    • NCIOpen2_000451
    • DTXSID7048116
    • QRGSTISKDZCDHV-UHFFFAOYSA-N
    • DB-049127
    • NS00087906

  • Applications

    Benzyl 2-methylbut-2-enoate (CAS 67674-41-3) is the benzyl ester of 2‑methylbut‑2‑enoic acid used as a fragrance ingredient in fine fragrances and personal/home care products, where its subtle fruity–floral nuance is applied to tune accord structure, diffusion, and substantivity; in organic synthesis and drug discovery it serves as a versatile building block and convenient carboxylate protecting group (benzyl ester) and, as a conjugated ester, a handle for Michael-type and other functional transformations to access tiglate derivatives, making it a useful intermediate for aroma chemicals, pharma/agro leads, and specialty materials; it is also employed as a reference standard for quality control and stability studies, with handling, storage, and regulatory compliance aligned to current safety and environmental guidelines.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 502.04
    methanol 675.24
    isopropanol 307.7
    water 0.81
    ethyl acetate 1218.68
    n-propanol 415.21
    acetone 565.63
    n-butanol 413.52
    acetonitrile 1021.72
    DMF 636.46
    toluene 489.93
    isobutanol 323.62
    1,4-dioxane 1278.81
    methyl acetate 893.26
    THF 654.14
    2-butanone 751.44
    n-pentanol 339.48
    sec-butanol 419.07
    n-hexane 81.75
    ethylene glycol 47.45
    NMP 314.14
    cyclohexane 102.37
    DMSO 358.58
    n-butyl acetate 697.56
    n-octanol 166.87
    chloroform 2459.58
    n-propyl acetate 698.36
    acetic acid 717.55
    dichloromethane 2160.93
    cyclohexanone 729.25
    propylene glycol 72.43
    isopropyl acetate 642.41
    DMAc 796.1
    2-ethoxyethanol 552.04
    isopentanol 483.13
    n-heptane 30.95
    ethyl formate 435.63
    1,2-dichloroethane 1582.29
    n-hexanol 338.82
    2-methoxyethanol 652.18
    isobutyl acetate 412.32
    tetrachloromethane 208.4
    n-pentyl acetate 344.32
    transcutol 2735.54
    n-heptanol 186.69
    ethylbenzene 362.91
    MIBK 441.64
    2-propoxyethanol 505.5
    tert-butanol 578.54
    MTBE 924.88
    2-butoxyethanol 349.22
    propionic acid 435.5
    o-xylene 303.32
    formic acid 205.3
    diethyl ether 1194.69
    m-xylene 274.43
    p-xylene 425.66
    chlorobenzene 706.24
    dimethyl carbonate 272.36
    n-octane 18.82
    formamide 536.99
    cyclopentanone 545.96
    2-pentanone 614.59
    anisole 773.41
    cyclopentyl methyl ether 390.36
    gamma-butyrolactone 700.01
    1-methoxy-2-propanol 438.36
    pyridine 1199.83
    3-pentanone 576.6
    furfural 745.88
    n-dodecane 15.12
    diethylene glycol 290.55
    diisopropyl ether 258.27
    tert-amyl alcohol 650.51
    acetylacetone 689.67
    n-hexadecane 17.79
    acetophenone 624.92
    methyl propionate 615.95
    isopentyl acetate 639.16
    trichloroethylene 2905.51
    n-nonanol 162.01
    cyclohexanol 316.07
    benzyl alcohol 423.85
    2-ethylhexanol 246.61
    isooctanol 179.05
    dipropyl ether 288.98
    1,2-dichlorobenzene 651.74
    ethyl lactate 191.94
    propylene carbonate 486.76
    n-methylformamide 388.42
    2-pentanol 341.06
    n-pentane 53.75
    1-propoxy-2-propanol 341.35
    1-methoxy-2-propyl acetate 507.15
    2-(2-methoxypropoxy) propanol 414.8
    mesitylene 170.93
    ε-caprolactone 698.19
    p-cymene 141.14
    epichlorohydrin 1196.98
    1,1,1-trichloroethane 1197.05
    2-aminoethanol 163.75
    morpholine-4-carbaldehyde 657.99
    sulfolane 522.41
    2,2,4-trimethylpentane 48.33
    2-methyltetrahydrofuran 628.05
    n-hexyl acetate 477.61
    isooctane 36.64
    2-(2-butoxyethoxy)ethanol 601.85
    sec-butyl acetate 527.85
    tert-butyl acetate 627.7
    decalin 74.81
    glycerin 112.79
    diglyme 1225.83
    acrylic acid 373.06
    isopropyl myristate 169.47
    n-butyric acid 677.95
    acetyl acetate 697.96
    di(2-ethylhexyl) phthalate 143.42
    ethyl propionate 615.38
    nitromethane 1280.83
    1,2-diethoxyethane 948.07
    benzonitrile 554.14
    trioctyl phosphate 92.29
    1-bromopropane 757.68
    gamma-valerolactone 802.72
    n-decanol 113.62
    triethyl phosphate 187.67
    4-methyl-2-pentanol 234.89
    propionitrile 710.24
    vinylene carbonate 558.19
    1,1,2-trichlorotrifluoroethane 631.85
    DMS 412.95
    cumene 226.9
    2-octanol 133.46
    2-hexanone 575.91
    octyl acetate 207.55
    limonene 174.17
    1,2-dimethoxyethane 1139.25
    ethyl orthosilicate 193.14
    tributyl phosphate 143.98
    diacetone alcohol 491.35
    N,N-dimethylaniline 394.02
    acrylonitrile 874.02
    aniline 480.0
    1,3-propanediol 309.65
    bromobenzene 771.9
    dibromomethane 1371.1
    1,1,2,2-tetrachloroethane 2060.77
    2-methyl-cyclohexyl acetate 320.79
    tetrabutyl urea 166.42
    diisobutyl methanol 146.43
    2-phenylethanol 367.06
    styrene 500.18
    dioctyl adipate 240.17
    dimethyl sulfate 281.19
    ethyl butyrate 481.89
    methyl lactate 176.09
    butyl lactate 217.95
    diethyl carbonate 358.33
    propanediol butyl ether 272.57
    triethyl orthoformate 300.17
    p-tert-butyltoluene 130.76
    methyl 4-tert-butylbenzoate 348.81
    morpholine 1150.04
    tert-butylamine 414.78
    n-dodecanol 83.51
    dimethoxymethane 595.64
    ethylene carbonate 463.45
    cyrene 251.62
    2-ethoxyethyl acetate 554.11
    2-ethylhexyl acetate 477.26
    1,2,4-trichlorobenzene 637.27
    4-methylpyridine 1050.28
    dibutyl ether 327.48
    2,6-dimethyl-4-heptanol 146.43
    DEF 745.59
    dimethyl isosorbide 568.48
    tetrachloroethylene 1300.48
    eugenol 375.83
    triacetin 409.65
    span 80 283.56
    1,4-butanediol 113.39
    1,1-dichloroethane 1281.04
    2-methyl-1-pentanol 440.43
    methyl formate 296.14
    2-methyl-1-butanol 455.39
    n-decane 25.86
    butyronitrile 646.43
    3,7-dimethyl-1-octanol 209.75
    1-chlorooctane 141.21
    1-chlorotetradecane 52.95
    n-nonane 23.61
    undecane 18.98
    tert-butylcyclohexane 70.13
    cyclooctane 32.61
    cyclopentanol 185.22
    tetrahydropyran 942.49
    tert-amyl methyl ether 621.64
    2,5,8-trioxanonane 763.69
    1-hexene 316.34
    2-isopropoxyethanol 414.41
    2,2,2-trifluoroethanol 213.88
    methyl butyrate 784.06

    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
Clove bud (Malagasy) 8000-34-8 Eugenia caryophyllus (Spreng.) Bullock & Harrison (E.caryophyllata Thunb.) 0.01%
Narcissus tazetta absolute 2 8023-75-4 Narcissus tazetta L., fam. Amaryllidaceae 0.1%
Rosa rugosa Rosa rugosa Thunb., var. plena Regel, fam. Rosaceae 0.01%
Hedychium coronarium flower (Japan) Hedychium coronarium Koenig, fam. Zingiberaceae 0.25%
Rose (Bulgaria) 2 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.2%
Hyacinth, living flower headspace 1a Hyacinthus orientalis L., fam. Liliaceae 0.1%
Hyacinth, picked flower headspace 1b Hyacinthus orientalis L., fam. Liliaceae 0.1%
Jasmine rose flower headspace (China) 1 Gardenia jasminoides Ellis, fam. Rubiaceae 0.13%
Mimusops elengi flower headspace Mimusops elengi L., fam. Sapotaceae 0.15%
Boronia megastigma 91771-36-7 Boronia megastigma Nees., fam. Rutaceae 0.05%
Narcissus tazetta (var. chinensis) 8023-75-4 Narcissus tazetta L., var. chinensis, fam. Amaryllidaceae 0.12%
Tulip sylvestre headspace cv. "Lack van Rijn" Tulipa sylvestris L. cultivar "Lack van Rijn", fam. Liliaceae 0.78%
Cassie absolute 1a extract 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.5%