Benzoic acid, 2-hydroxy-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester

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  • Identifiers

    CAS number
    7149-28-2

    Molecular formula
    C17H22O3

    SMILES
    CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1O)C

  • Odor profile

    Fragrance
    Floral 83.68%
    Sweet 66.4%
    Fresh 59.23%
    Woody 59.21%
    Herbal 58.47%
    Green 53.63%
    Citrus 49.33%
    Balsamic 47.47%
    Fruity 47.21%
    Rose 46.66%

     

    Flavor
    Bitter 40.72%
    Woody 40.04%
    Herbal 36.26%
    Bergamot 30.77%
    Floral 23.37%
    Heather 22.67%
    Broom 22.53%
    Genet 22.31%
    Light 20.13%
    Ethyl benzoate 18.92%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    8.59 (weak base)

    Molecular weight
    274.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    333°C

    Flash point

    • 155.18 ˚C est.

  • Synonyms

    • 7149-28-2
    • NSC 72029
    • Benzoic acid, 2-hydroxy-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester
    • DTXSID10884358
    • Benzoic acid, 2-hydroxy-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
    • linalyl salicylate
    • NSC72029
    • SCHEMBL22283458
    • WESZRZFUMXBTNU-UHFFFAOYSA-N
    • DTXCID001023803
    • NSC-72029
    • Benzoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester

  • Applications

    Benzoic acid, 2-hydroxy-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester (CAS 7149-28-2) is an ester whose bulky, lipophilic tail and aroma characteristics make it a candidate fragrance ingredient and fixative in perfumery and cosmetic formulations. It is commonly evaluated as an intermediate for the synthesis of more complex aroma compounds. Due to its scent profile and hydrophobic nature, it may be used as a fragrance additive in household products and coatings/inks, and can serve as a specialty component in polymer formulations as a plasticizer or aroma modifier. In industrial manufacturing, it may be employed as a starting material in the production of fragrance-related specialty chemicals, subject to formulation constraints and regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1465.44
    methanol 1387.06
    isopropanol 975.69
    water 0.04
    ethyl acetate 1002.29
    n-propanol 1154.97
    acetone 806.64
    n-butanol 1017.79
    acetonitrile 329.38
    DMF 912.85
    toluene 431.56
    isobutanol 727.75
    1,4-dioxane 1269.29
    methyl acetate 690.13
    THF 2378.51
    2-butanone 1030.53
    n-pentanol 559.92
    sec-butanol 1066.42
    n-hexane 23.83
    ethylene glycol 38.38
    NMP 687.92
    cyclohexane 56.55
    DMSO 896.58
    n-butyl acetate 502.0
    n-octanol 166.5
    chloroform 1127.09
    n-propyl acetate 375.8
    acetic acid 321.03
    dichloromethane 913.25
    cyclohexanone 960.17
    propylene glycol 215.03
    isopropyl acetate 522.62
    DMAc 1080.37
    2-ethoxyethanol 566.67
    isopentanol 800.88
    n-heptane 13.56
    ethyl formate 302.82
    1,2-dichloroethane 674.35
    n-hexanol 571.89
    2-methoxyethanol 1227.3
    isobutyl acetate 261.98
    tetrachloromethane 65.25
    n-pentyl acetate 235.79
    transcutol 2066.41
    n-heptanol 181.5
    ethylbenzene 160.04
    MIBK 444.38
    2-propoxyethanol 819.88
    tert-butanol 1013.31
    MTBE 874.75
    2-butoxyethanol 339.77
    propionic acid 317.19
    o-xylene 171.34
    formic acid 76.35
    diethyl ether 910.7
    m-xylene 204.7
    p-xylene 200.48
    chlorobenzene 377.17
    dimethyl carbonate 201.3
    n-octane 5.91
    formamide 190.06
    cyclopentanone 984.39
    2-pentanone 829.7
    anisole 422.5
    cyclopentyl methyl ether 820.43
    gamma-butyrolactone 791.72
    1-methoxy-2-propanol 1066.36
    pyridine 828.35
    3-pentanone 506.28
    furfural 504.71
    n-dodecane 7.56
    diethylene glycol 380.98
    diisopropyl ether 185.75
    tert-amyl alcohol 992.03
    acetylacetone 623.45
    n-hexadecane 9.08
    acetophenone 302.66
    methyl propionate 643.19
    isopentyl acetate 468.3
    trichloroethylene 1141.12
    n-nonanol 155.97
    cyclohexanol 710.18
    benzyl alcohol 321.43
    2-ethylhexanol 252.9
    isooctanol 148.21
    dipropyl ether 251.82
    1,2-dichlorobenzene 259.26
    ethyl lactate 167.23
    propylene carbonate 439.71
    n-methylformamide 357.03
    2-pentanol 678.89
    n-pentane 25.42
    1-propoxy-2-propanol 537.82
    1-methoxy-2-propyl acetate 522.25
    2-(2-methoxypropoxy) propanol 402.67
    mesitylene 110.85
    ε-caprolactone 742.02
    p-cymene 85.65
    epichlorohydrin 1310.51
    1,1,1-trichloroethane 491.0
    2-aminoethanol 248.47
    morpholine-4-carbaldehyde 759.53
    sulfolane 770.64
    2,2,4-trimethylpentane 24.32
    2-methyltetrahydrofuran 1536.52
    n-hexyl acetate 365.35
    isooctane 20.0
    2-(2-butoxyethoxy)ethanol 614.82
    sec-butyl acetate 307.72
    tert-butyl acetate 515.76
    decalin 32.26
    glycerin 207.36
    diglyme 888.37
    acrylic acid 173.82
    isopropyl myristate 138.2
    n-butyric acid 639.44
    acetyl acetate 339.28
    di(2-ethylhexyl) phthalate 138.24
    ethyl propionate 358.71
    nitromethane 541.96
    1,2-diethoxyethane 604.12
    benzonitrile 297.16
    trioctyl phosphate 97.01
    1-bromopropane 471.63
    gamma-valerolactone 1137.94
    n-decanol 113.92
    triethyl phosphate 128.47
    4-methyl-2-pentanol 311.41
    propionitrile 413.43
    vinylene carbonate 321.58
    1,1,2-trichlorotrifluoroethane 514.52
    DMS 279.81
    cumene 97.33
    2-octanol 126.76
    2-hexanone 428.44
    octyl acetate 183.36
    limonene 143.14
    1,2-dimethoxyethane 885.38
    ethyl orthosilicate 129.22
    tributyl phosphate 127.41
    diacetone alcohol 633.25
    N,N-dimethylaniline 239.91
    acrylonitrile 350.29
    aniline 478.9
    1,3-propanediol 514.49
    bromobenzene 366.97
    dibromomethane 605.18
    1,1,2,2-tetrachloroethane 1021.21
    2-methyl-cyclohexyl acetate 244.43
    tetrabutyl urea 156.4
    diisobutyl methanol 124.18
    2-phenylethanol 351.93
    styrene 200.07
    dioctyl adipate 205.01
    dimethyl sulfate 236.4
    ethyl butyrate 298.63
    methyl lactate 246.15
    butyl lactate 208.87
    diethyl carbonate 187.63
    propanediol butyl ether 341.25
    triethyl orthoformate 206.33
    p-tert-butyltoluene 89.6
    methyl 4-tert-butylbenzoate 255.93
    morpholine 2051.38
    tert-butylamine 499.47
    n-dodecanol 81.55
    dimethoxymethane 971.06
    ethylene carbonate 306.37
    cyrene 279.25
    2-ethoxyethyl acetate 359.8
    2-ethylhexyl acetate 357.4
    1,2,4-trichlorobenzene 325.78
    4-methylpyridine 932.09
    dibutyl ether 219.21
    2,6-dimethyl-4-heptanol 124.18
    DEF 718.39
    dimethyl isosorbide 635.46
    tetrachloroethylene 435.82
    eugenol 249.1
    triacetin 313.15
    span 80 329.72
    1,4-butanediol 127.52
    1,1-dichloroethane 699.4
    2-methyl-1-pentanol 516.94
    methyl formate 214.16
    2-methyl-1-butanol 786.55
    n-decane 12.51
    butyronitrile 537.01
    3,7-dimethyl-1-octanol 202.72
    1-chlorooctane 90.21
    1-chlorotetradecane 37.13
    n-nonane 10.26
    undecane 9.46
    tert-butylcyclohexane 32.82
    cyclooctane 13.67
    cyclopentanol 597.35
    tetrahydropyran 1665.62
    tert-amyl methyl ether 599.01
    2,5,8-trioxanonane 626.89
    1-hexene 181.57
    2-isopropoxyethanol 404.28
    2,2,2-trifluoroethanol 55.77
    methyl butyrate 443.24

    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