3-Buten-2-ol, benzoate

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  • Identifiers

    CAS number
    65001-62-9

    Molecular formula
    C11H12O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 72.0%
    Floral 69.33%
    Green 58.27%
    Balsamic 54.96%
    Sweet 48.82%
    Herbal 48.04%
    Woody 38.37%
    Spicy 35.29%
    Cherry 31.1%
    Berry 30.07%

     

    Flavor
    Fruity 62.49%
    Sweet 47.64%
    Floral 40.24%
    Grape 31.26%
    Strawberry 27.37%
    Musty 26.85%
    Balsam 26.09%
    Berry 24.89%
    Powdery 24.57%
    Orange blossom 21.08%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.99 (neutral)

    Molecular weight
    176.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    236°C

    Flash point

    • 99.97 ˚C est.

  • Synonyms

    • but-3-en-2-yl benzoate
    • 3-Buten-2-ol, benzoate
    • 65001-62-9
    • 3-Buten-2-ol benzoate
    • 3-buten-2-yl benzoate
    • 1-Methyl-2-propenyl benzoate
    • SCHEMBL5341762
    • SCHEMBL9330992
    • 1-Methyl-2-propenyl benzoate #
    • AKOS015966907
    • 65001-62-9

  • Applications

    3-Buten-2-ol, benzoate (CAS 65001-62-9) is the benzoate ester of 3-buten-2-ol and is primarily used as a fragrance ingredient and odor fixative in perfumery; it is also employed as a fragrance component in cosmetics and personal care products. In the household products sector, it may be used in air fresheners and cleaners to impart or stabilize scent. It can serve as an intermediate in the synthesis of specialty fragrance compounds for coatings, inks, and plastics, enabling fragrance-release systems in polymer and coating formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 324.07
    methanol 299.7
    isopropanol 253.3
    water 0.21
    ethyl acetate 412.74
    n-propanol 298.7
    acetone 421.26
    n-butanol 345.86
    acetonitrile 371.95
    DMF 789.27
    toluene 307.95
    isobutanol 259.5
    1,4-dioxane 554.91
    methyl acetate 448.92
    THF 584.67
    2-butanone 560.23
    n-pentanol 270.54
    sec-butanol 383.16
    n-hexane 55.5
    ethylene glycol 32.48
    NMP 513.87
    cyclohexane 83.25
    DMSO 426.84
    n-butyl acetate 493.58
    n-octanol 194.07
    chloroform 1196.53
    n-propyl acetate 328.57
    acetic acid 267.58
    dichloromethane 1047.99
    cyclohexanone 652.72
    propylene glycol 68.12
    isopropyl acetate 229.08
    DMAc 787.96
    2-ethoxyethanol 252.67
    isopentanol 295.6
    n-heptane 29.2
    ethyl formate 272.12
    1,2-dichloroethane 732.86
    n-hexanol 308.17
    2-methoxyethanol 341.19
    isobutyl acetate 199.33
    tetrachloromethane 81.02
    n-pentyl acetate 220.88
    transcutol 1082.76
    n-heptanol 143.27
    ethylbenzene 234.2
    MIBK 227.2
    2-propoxyethanol 336.17
    tert-butanol 328.69
    MTBE 346.91
    2-butoxyethanol 204.83
    propionic acid 246.07
    o-xylene 196.28
    formic acid 54.93
    diethyl ether 356.86
    m-xylene 181.64
    p-xylene 281.87
    chlorobenzene 445.74
    dimethyl carbonate 147.07
    n-octane 20.68
    formamide 125.3
    cyclopentanone 570.62
    2-pentanone 377.35
    anisole 394.44
    cyclopentyl methyl ether 288.48
    gamma-butyrolactone 565.91
    1-methoxy-2-propanol 276.57
    pyridine 757.28
    3-pentanone 318.74
    furfural 543.2
    n-dodecane 23.11
    diethylene glycol 188.68
    diisopropyl ether 101.34
    tert-amyl alcohol 408.49
    acetylacetone 329.72
    n-hexadecane 26.36
    acetophenone 348.64
    methyl propionate 330.46
    isopentyl acetate 378.93
    trichloroethylene 1338.71
    n-nonanol 165.66
    cyclohexanol 325.53
    benzyl alcohol 268.48
    2-ethylhexanol 203.7
    isooctanol 120.68
    dipropyl ether 182.21
    1,2-dichlorobenzene 382.22
    ethyl lactate 137.27
    propylene carbonate 376.96
    n-methylformamide 264.14
    2-pentanol 263.02
    n-pentane 38.49
    1-propoxy-2-propanol 267.11
    1-methoxy-2-propyl acetate 299.13
    2-(2-methoxypropoxy) propanol 264.06
    mesitylene 116.55
    ε-caprolactone 529.11
    p-cymene 111.24
    epichlorohydrin 726.86
    1,1,1-trichloroethane 529.33
    2-aminoethanol 92.73
    morpholine-4-carbaldehyde 463.96
    sulfolane 521.62
    2,2,4-trimethylpentane 29.04
    2-methyltetrahydrofuran 494.23
    n-hexyl acetate 355.47
    isooctane 23.02
    2-(2-butoxyethoxy)ethanol 356.95
    sec-butyl acetate 228.61
    tert-butyl acetate 239.74
    decalin 58.04
    glycerin 81.56
    diglyme 607.11
    acrylic acid 204.48
    isopropyl myristate 138.53
    n-butyric acid 357.33
    acetyl acetate 247.25
    di(2-ethylhexyl) phthalate 117.36
    ethyl propionate 273.9
    nitromethane 473.77
    1,2-diethoxyethane 391.5
    benzonitrile 413.99
    trioctyl phosphate 86.21
    1-bromopropane 441.47
    gamma-valerolactone 584.56
    n-decanol 121.98
    triethyl phosphate 124.91
    4-methyl-2-pentanol 148.36
    propionitrile 397.12
    vinylene carbonate 387.5
    1,1,2-trichlorotrifluoroethane 361.7
    DMS 260.64
    cumene 142.28
    2-octanol 128.35
    2-hexanone 362.41
    octyl acetate 176.34
    limonene 155.39
    1,2-dimethoxyethane 542.76
    ethyl orthosilicate 118.89
    tributyl phosphate 116.2
    diacetone alcohol 270.37
    N,N-dimethylaniline 232.83
    acrylonitrile 448.57
    aniline 294.92
    1,3-propanediol 174.48
    bromobenzene 482.99
    dibromomethane 745.91
    1,1,2,2-tetrachloroethane 1014.47
    2-methyl-cyclohexyl acetate 207.16
    tetrabutyl urea 157.61
    diisobutyl methanol 116.48
    2-phenylethanol 280.74
    styrene 314.63
    dioctyl adipate 185.7
    dimethyl sulfate 194.6
    ethyl butyrate 304.49
    methyl lactate 127.89
    butyl lactate 170.04
    diethyl carbonate 221.91
    propanediol butyl ether 209.37
    triethyl orthoformate 181.18
    p-tert-butyltoluene 103.02
    methyl 4-tert-butylbenzoate 223.72
    morpholine 609.73
    tert-butylamine 221.48
    n-dodecanol 94.91
    dimethoxymethane 352.14
    ethylene carbonate 299.05
    cyrene 196.95
    2-ethoxyethyl acetate 276.41
    2-ethylhexyl acetate 295.81
    1,2,4-trichlorobenzene 428.38
    4-methylpyridine 735.26
    dibutyl ether 253.1
    2,6-dimethyl-4-heptanol 116.48
    DEF 494.58
    dimethyl isosorbide 356.57
    tetrachloroethylene 536.17
    eugenol 242.21
    triacetin 256.02
    span 80 213.24
    1,4-butanediol 76.46
    1,1-dichloroethane 691.5
    2-methyl-1-pentanol 272.58
    methyl formate 203.01
    2-methyl-1-butanol 310.78
    n-decane 35.49
    butyronitrile 417.44
    3,7-dimethyl-1-octanol 182.27
    1-chlorooctane 154.17
    1-chlorotetradecane 64.05
    n-nonane 33.59
    undecane 27.62
    tert-butylcyclohexane 50.51
    cyclooctane 25.77
    cyclopentanol 246.86
    tetrahydropyran 633.21
    tert-amyl methyl ether 290.96
    2,5,8-trioxanonane 440.16
    1-hexene 245.09
    2-isopropoxyethanol 202.47
    2,2,2-trifluoroethanol 79.15
    methyl butyrate 388.16

    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