Benzoic acid, 2-hydroxy-, 3-methyl-3-pentenyl ester

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  • Identifiers

    CAS number
    65416-15-1

    Molecular formula
    C13H16O3

    SMILES
    CC=C(C)CCOC(=O)C1=CC=CC=C1O

  • Odor profile

    Fragrance
    Floral 89.28%
    Sweet 78.42%
    Green 75.05%
    Herbal 67.62%
    Balsamic 60.62%
    Woody 53.83%
    Fresh 45.0%
    Rose 42.25%
    Spicy 41.07%
    Fruity 38.61%

     

    Flavor
    Floral 42.68%
    Herbal 40.9%
    Balsam 36.35%
    Woody 36.14%
    Bitter 33.15%
    Spicy 32.72%
    Sweet 25.38%
    Minty 24.09%
    Ethyl benzoate 22.06%
    Spice 22.03%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    8.97 (weak base)

    Molecular weight
    220.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    287°C

    Flash point

    • 144.79 ˚C est.

  • Synonyms

    • DTXSID5070315
    • Benzoic acid, 2-hydroxy-, 3-methyl-3-pentenyl ester
    • 65416-15-1
    • DTXCID5044609
    • NS00035875

  • Applications

    Benzoic acid, 2-hydroxy-, 3-methyl-3-pentenyl ester (CAS 65416-15-1) is primarily used as a fragrance ingredient and fixative in perfumery, helping to impart aroma and extend fragrance longevity. In cosmetics and personal care, it may be incorporated as a fragrance component in products such as moisturizers, shampoos, and soaps. In household products, it is used in air fresheners, detergents, and cleaners to provide a scent. In coatings and inks and in industrial manufacturing, it can be used as a fragrance additive in paints, varnishes, or printed materials. It may also serve as an intermediate in the synthesis of other fragrance compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1315.01
    methanol 1132.73
    isopropanol 862.96
    water 0.03
    ethyl acetate 1050.28
    n-propanol 1181.39
    acetone 1046.42
    n-butanol 858.77
    acetonitrile 825.64
    DMF 1540.75
    toluene 234.44
    isobutanol 648.97
    1,4-dioxane 1273.03
    methyl acetate 950.25
    THF 1662.81
    2-butanone 1196.64
    n-pentanol 405.95
    sec-butanol 975.52
    n-hexane 10.18
    ethylene glycol 83.02
    NMP 711.97
    cyclohexane 20.06
    DMSO 1806.62
    n-butyl acetate 349.96
    n-octanol 65.53
    chloroform 1040.02
    n-propyl acetate 323.26
    acetic acid 369.97
    dichloromethane 935.66
    cyclohexanone 799.2
    propylene glycol 335.84
    isopropyl acetate 418.25
    DMAc 1249.17
    2-ethoxyethanol 650.11
    isopentanol 535.6
    n-heptane 4.88
    ethyl formate 255.01
    1,2-dichloroethane 958.13
    n-hexanol 285.74
    2-methoxyethanol 1530.57
    isobutyl acetate 170.28
    tetrachloromethane 49.08
    n-pentyl acetate 121.86
    transcutol 1924.25
    n-heptanol 82.63
    ethylbenzene 91.32
    MIBK 340.88
    2-propoxyethanol 567.0
    tert-butanol 940.43
    MTBE 633.59
    2-butoxyethanol 221.77
    propionic acid 389.47
    o-xylene 102.37
    formic acid 98.65
    diethyl ether 856.8
    m-xylene 126.48
    p-xylene 105.17
    chlorobenzene 285.11
    dimethyl carbonate 246.71
    n-octane 2.41
    formamide 385.7
    cyclopentanone 1031.88
    2-pentanone 804.43
    anisole 314.73
    cyclopentyl methyl ether 624.75
    gamma-butyrolactone 971.01
    1-methoxy-2-propanol 1134.16
    pyridine 832.66
    3-pentanone 532.0
    furfural 530.55
    n-dodecane 3.19
    diethylene glycol 402.3
    diisopropyl ether 121.97
    tert-amyl alcohol 768.49
    acetylacetone 673.45
    n-hexadecane 3.82
    acetophenone 243.02
    methyl propionate 775.77
    isopentyl acetate 300.14
    trichloroethylene 1428.59
    n-nonanol 64.29
    cyclohexanol 514.13
    benzyl alcohol 247.2
    2-ethylhexanol 120.87
    isooctanol 70.23
    dipropyl ether 137.0
    1,2-dichlorobenzene 201.44
    ethyl lactate 139.91
    propylene carbonate 388.38
    n-methylformamide 645.54
    2-pentanol 503.31
    n-pentane 9.19
    1-propoxy-2-propanol 363.8
    1-methoxy-2-propyl acetate 399.81
    2-(2-methoxypropoxy) propanol 300.42
    mesitylene 66.16
    ε-caprolactone 628.17
    p-cymene 43.66
    epichlorohydrin 1559.6
    1,1,1-trichloroethane 551.94
    2-aminoethanol 364.39
    morpholine-4-carbaldehyde 766.31
    sulfolane 1028.2
    2,2,4-trimethylpentane 11.23
    2-methyltetrahydrofuran 1150.48
    n-hexyl acetate 179.1
    isooctane 10.17
    2-(2-butoxyethoxy)ethanol 434.57
    sec-butyl acetate 220.92
    tert-butyl acetate 419.78
    decalin 14.94
    glycerin 308.21
    diglyme 770.57
    acrylic acid 239.42
    isopropyl myristate 72.73
    n-butyric acid 520.24
    acetyl acetate 305.44
    di(2-ethylhexyl) phthalate 71.18
    ethyl propionate 307.81
    nitromethane 990.37
    1,2-diethoxyethane 461.11
    benzonitrile 247.77
    trioctyl phosphate 48.07
    1-bromopropane 455.77
    gamma-valerolactone 1040.42
    n-decanol 49.37
    triethyl phosphate 89.81
    4-methyl-2-pentanol 188.46
    propionitrile 607.68
    vinylene carbonate 285.06
    1,1,2-trichlorotrifluoroethane 614.02
    DMS 218.59
    cumene 53.75
    2-octanol 55.16
    2-hexanone 352.02
    octyl acetate 88.47
    limonene 70.47
    1,2-dimethoxyethane 813.71
    ethyl orthosilicate 83.25
    tributyl phosphate 70.86
    diacetone alcohol 567.25
    N,N-dimethylaniline 149.26
    acrylonitrile 643.11
    aniline 402.53
    1,3-propanediol 637.01
    bromobenzene 271.41
    dibromomethane 607.22
    1,1,2,2-tetrachloroethane 1229.48
    2-methyl-cyclohexyl acetate 142.3
    tetrabutyl urea 90.76
    diisobutyl methanol 70.52
    2-phenylethanol 212.43
    styrene 128.79
    dioctyl adipate 117.57
    dimethyl sulfate 341.88
    ethyl butyrate 200.3
    methyl lactate 285.23
    butyl lactate 123.01
    diethyl carbonate 135.73
    propanediol butyl ether 217.2
    triethyl orthoformate 128.71
    p-tert-butyltoluene 45.37
    methyl 4-tert-butylbenzoate 166.06
    morpholine 2162.6
    tert-butylamine 381.23
    n-dodecanol 37.92
    dimethoxymethane 998.52
    ethylene carbonate 262.49
    cyrene 213.76
    2-ethoxyethyl acetate 257.22
    2-ethylhexyl acetate 207.16
    1,2,4-trichlorobenzene 266.04
    4-methylpyridine 729.9
    dibutyl ether 112.21
    2,6-dimethyl-4-heptanol 70.52
    DEF 720.32
    dimethyl isosorbide 441.51
    tetrachloroethylene 466.61
    eugenol 171.33
    triacetin 186.24
    span 80 192.98
    1,4-butanediol 148.42
    1,1-dichloroethane 829.37
    2-methyl-1-pentanol 321.32
    methyl formate 315.79
    2-methyl-1-butanol 576.4
    n-decane 4.57
    butyronitrile 497.57
    3,7-dimethyl-1-octanol 96.87
    1-chlorooctane 38.74
    1-chlorotetradecane 17.31
    n-nonane 3.87
    undecane 3.75
    tert-butylcyclohexane 14.17
    cyclooctane 5.22
    cyclopentanol 508.9
    tetrahydropyran 1326.22
    tert-amyl methyl ether 406.8
    2,5,8-trioxanonane 538.77
    1-hexene 94.65
    2-isopropoxyethanol 390.05
    2,2,2-trifluoroethanol 83.32
    methyl butyrate 389.64

    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