Benzoic acid, 2-hydroxy-, 1,3-dimethyl-3-buten-1-yl ester

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  • Identifiers

    CAS number
    80118-10-1

    Molecular formula
    C13H16O3

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

  • Odor profile

    Fragrance
    Floral 72.14%
    Herbal 64.54%
    Green 60.75%
    Sweet 54.14%
    Woody 43.79%
    Balsamic 38.79%
    Spicy 34.16%
    Fresh 33.54%
    Mint 31.35%
    Fruity 30.34%

     

    Flavor
    Bitter 37.08%
    Fruity 35.8%
    Herbal 35.2%
    Floral 28.02%
    Woody 26.62%
    Sweet 22.94%
    Minty 20.96%
    Mild 20.82%
    Broom 20.63%
    Heather 20.56%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    8.6 (weak base)

    Molecular weight
    220.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    281°C

    Flash point

    • 136.92 ˚C est.

  • Synonyms

    • 1,3-Dimethyl-3-butenyl salicylate
    • 80118-10-1
    • EINECS 279-400-4
    • Benzoic acid, 2-hydroxy-, 1,3-dimethyl-3-butenyl ester
    • Benzoic acid, 2-hydroxy-, 1,3-dimethyl-3-buten-1-yl ester
    • DTXSID40868560
    • 4-METHYLPENT-4-EN-2-YL 2-HYDROXYBENZOATE
    • SCHEMBL11138999
    • DTXCID30816656
    • VBOJHXQVOIZGQO-UHFFFAOYSA-N
    • NS00060791
    • 279-400-4

  • Applications

    Prenyl salicylate (Benzoic acid, 2-hydroxy-, 1,3-dimethyl-3-buten-1-yl ester; CAS 80118-10-1) is commonly used in perfumery as a fragrance ingredient and fixative to help stabilize and prolong scent; in cosmetics and personal care it serves as a fragrance component and a solvent/carrier for fragrance oils; in household products it is used as a fragrance additive and carrier for aroma oils in detergents, cleaners and air fresheners; in industrial manufacturing it can function as a fragrance carrier and processing aid in coatings, inks and polymer formulations; it may also serve as an aroma chemical precursor or intermediate in fragrance synthesis, all subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2246.1
    methanol 2750.27
    isopropanol 1743.81
    water 0.38
    ethyl acetate 790.42
    n-propanol 1382.38
    acetone 1730.93
    n-butanol 1255.74
    acetonitrile 785.57
    DMF 2574.67
    toluene 93.99
    isobutanol 951.97
    1,4-dioxane 1277.22
    methyl acetate 642.8
    THF 2929.59
    2-butanone 855.93
    n-pentanol 620.33
    sec-butanol 1017.0
    n-hexane 10.13
    ethylene glycol 338.18
    NMP 1150.61
    cyclohexane 13.7
    DMSO 2696.0
    n-butyl acetate 411.74
    n-octanol 183.82
    chloroform 535.37
    n-propyl acetate 332.93
    acetic acid 1305.54
    dichloromethane 466.03
    cyclohexanone 1003.33
    propylene glycol 857.76
    isopropyl acetate 420.0
    DMAc 1046.8
    2-ethoxyethanol 756.18
    isopentanol 883.57
    n-heptane 6.28
    ethyl formate 461.3
    1,2-dichloroethane 456.23
    n-hexanol 544.35
    2-methoxyethanol 2453.13
    isobutyl acetate 211.57
    tetrachloromethane 29.74
    n-pentyl acetate 179.93
    transcutol 2331.5
    n-heptanol 161.06
    ethylbenzene 48.5
    MIBK 435.24
    2-propoxyethanol 1058.66
    tert-butanol 1572.0
    MTBE 528.47
    2-butoxyethanol 367.09
    propionic acid 676.66
    o-xylene 53.44
    formic acid 414.27
    diethyl ether 486.28
    m-xylene 84.32
    p-xylene 67.46
    chlorobenzene 188.27
    dimethyl carbonate 271.7
    n-octane 3.23
    formamide 646.91
    cyclopentanone 1358.69
    2-pentanone 826.97
    anisole 233.01
    cyclopentyl methyl ether 704.09
    gamma-butyrolactone 1402.69
    1-methoxy-2-propanol 1759.68
    pyridine 509.28
    3-pentanone 334.84
    furfural 790.43
    n-dodecane 5.25
    diethylene glycol 875.22
    diisopropyl ether 103.11
    tert-amyl alcohol 860.78
    acetylacetone 813.81
    n-hexadecane 6.09
    acetophenone 208.21
    methyl propionate 555.37
    isopentyl acetate 347.27
    trichloroethylene 810.39
    n-nonanol 157.69
    cyclohexanol 694.08
    benzyl alcohol 273.26
    2-ethylhexanol 190.37
    isooctanol 127.71
    dipropyl ether 159.31
    1,2-dichlorobenzene 157.16
    ethyl lactate 211.26
    propylene carbonate 716.12
    n-methylformamide 1013.52
    2-pentanol 670.94
    n-pentane 8.84
    1-propoxy-2-propanol 615.83
    1-methoxy-2-propyl acetate 487.2
    2-(2-methoxypropoxy) propanol 409.12
    mesitylene 50.68
    ε-caprolactone 773.37
    p-cymene 44.69
    epichlorohydrin 1609.68
    1,1,1-trichloroethane 298.28
    2-aminoethanol 916.0
    morpholine-4-carbaldehyde 1179.58
    sulfolane 1434.27
    2,2,4-trimethylpentane 10.01
    2-methyltetrahydrofuran 1325.26
    n-hexyl acetate 329.87
    isooctane 11.46
    2-(2-butoxyethoxy)ethanol 661.33
    sec-butyl acetate 210.45
    tert-butyl acetate 470.24
    decalin 11.65
    glycerin 800.21
    diglyme 955.66
    acrylic acid 498.38
    isopropyl myristate 119.38
    n-butyric acid 1034.37
    acetyl acetate 362.03
    di(2-ethylhexyl) phthalate 125.35
    ethyl propionate 278.47
    nitromethane 1631.21
    1,2-diethoxyethane 418.44
    benzonitrile 276.71
    trioctyl phosphate 99.05
    1-bromopropane 192.95
    gamma-valerolactone 1568.51
    n-decanol 119.76
    triethyl phosphate 104.85
    4-methyl-2-pentanol 286.84
    propionitrile 495.14
    vinylene carbonate 498.76
    1,1,2-trichlorotrifluoroethane 770.65
    DMS 269.57
    cumene 41.55
    2-octanol 112.59
    2-hexanone 367.88
    octyl acetate 162.42
    limonene 75.15
    1,2-dimethoxyethane 1048.76
    ethyl orthosilicate 100.98
    tributyl phosphate 127.71
    diacetone alcohol 815.47
    N,N-dimethylaniline 137.32
    acrylonitrile 544.44
    aniline 291.22
    1,3-propanediol 1392.01
    bromobenzene 142.48
    dibromomethane 278.17
    1,1,2,2-tetrachloroethane 681.05
    2-methyl-cyclohexyl acetate 180.57
    tetrabutyl urea 162.18
    diisobutyl methanol 107.84
    2-phenylethanol 281.02
    styrene 61.34
    dioctyl adipate 185.15
    dimethyl sulfate 394.96
    ethyl butyrate 217.05
    methyl lactate 411.1
    butyl lactate 214.95
    diethyl carbonate 148.09
    propanediol butyl ether 503.7
    triethyl orthoformate 158.26
    p-tert-butyltoluene 49.04
    methyl 4-tert-butylbenzoate 225.38
    morpholine 2095.13
    tert-butylamine 523.23
    n-dodecanol 88.24
    dimethoxymethane 1237.99
    ethylene carbonate 439.14
    cyrene 329.04
    2-ethoxyethyl acetate 309.54
    2-ethylhexyl acetate 219.3
    1,2,4-trichlorobenzene 208.56
    4-methylpyridine 567.56
    dibutyl ether 152.85
    2,6-dimethyl-4-heptanol 107.84
    DEF 690.39
    dimethyl isosorbide 620.58
    tetrachloroethylene 290.1
    eugenol 243.97
    triacetin 286.96
    span 80 344.3
    1,4-butanediol 343.0
    1,1-dichloroethane 418.74
    2-methyl-1-pentanol 442.04
    methyl formate 743.28
    2-methyl-1-butanol 744.46
    n-decane 7.74
    butyronitrile 638.71
    3,7-dimethyl-1-octanol 197.01
    1-chlorooctane 62.9
    1-chlorotetradecane 26.62
    n-nonane 6.67
    undecane 6.23
    tert-butylcyclohexane 13.98
    cyclooctane 4.03
    cyclopentanol 910.43
    tetrahydropyran 1105.11
    tert-amyl methyl ether 309.9
    2,5,8-trioxanonane 651.9
    1-hexene 78.79
    2-isopropoxyethanol 448.09
    2,2,2-trifluoroethanol 239.73
    methyl butyrate 397.4

    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