Benzoic acid, 2-hydroxy-, (3Z)-1-methyl-3-hexen-1-yl ester

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  • Identifiers

    CAS number
    873888-84-7

    Molecular formula
    C14H18O3

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

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Green 91.12%
    Floral 78.79%
    Herbal 55.03%
    Balsamic 47.96%
    Woody 47.69%
    Leafy 43.44%
    Fresh 43.05%
    Sweet 37.85%
    Cortex 35.14%
    Muguet 31.8%

     

    Flavor
    Floral 52.33%
    Herbal 50.97%
    Woody 40.26%
    Green 39.28%
    Spicy 35.28%
    Fresh 34.53%
    Sweet 33.19%
    Oily 30.11%
    Fruity 27.39%
    Warm 27.21%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    8.25 (weak base)

    Molecular weight
    234.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    295°C

    Flash point

    • 148.6 ˚C est.

  • Synonyms

    • (4Z)-Hept-4-en-2-yl salicylate
    • Benzoic acid, 2-hydroxy-, (3Z)-1-methyl-3-hexen-1-yl ester
    • (z)-4-hepten-2-yl salicylate
    • 873888-84-7
    • DTXSID70889223
    • EC 700-488-1
    • SCHEMBL2638889
    • DTXCID80998597
    • NS00006618
    • (3Z)-1-Methyl-3-hexen-1-yl 2-hydroxybenzoate
    • 700-488-1

  • Applications

    Benzoic acid, 2-hydroxy-, (3Z)-1-methyl-3-hexen-1-yl ester (CAS 873888-84-7) is used primarily as a fragrance ingredient derived from a monoterpene-like alcohol and can function as a fragrance fixative to extend aroma longevity; common applications include perfumery and fragrance formulations, cosmetics and personal care products, and household cleaning products where it contributes specific aromatic notes; it may also serve as a scented additive in coatings and inks, and can be evaluated as an intermediate in fragrance synthesis for developing novel aroma profiles in polymer and plastics formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1863.62
    methanol 1965.61
    isopropanol 1383.99
    water 0.08
    ethyl acetate 848.04
    n-propanol 1436.96
    acetone 1798.09
    n-butanol 1152.18
    acetonitrile 827.11
    DMF 2575.72
    toluene 321.45
    isobutanol 888.06
    1,4-dioxane 1163.4
    methyl acetate 744.76
    THF 2345.69
    2-butanone 1093.73
    n-pentanol 544.95
    sec-butanol 1096.32
    n-hexane 24.71
    ethylene glycol 133.23
    NMP 1515.8
    cyclohexane 66.85
    DMSO 3133.5
    n-butyl acetate 422.37
    n-octanol 148.19
    chloroform 1465.57
    n-propyl acetate 368.91
    acetic acid 657.53
    dichloromethane 1559.51
    cyclohexanone 1350.78
    propylene glycol 396.64
    isopropyl acetate 396.79
    DMAc 1340.16
    2-ethoxyethanol 489.86
    isopentanol 661.81
    n-heptane 10.98
    ethyl formate 407.62
    1,2-dichloroethane 1338.78
    n-hexanol 445.5
    2-methoxyethanol 1326.63
    isobutyl acetate 214.0
    tetrachloromethane 90.27
    n-pentyl acetate 207.69
    transcutol 1450.95
    n-heptanol 142.48
    ethylbenzene 121.11
    MIBK 399.15
    2-propoxyethanol 636.45
    tert-butanol 1054.28
    MTBE 597.01
    2-butoxyethanol 276.57
    propionic acid 555.84
    o-xylene 144.27
    formic acid 134.71
    diethyl ether 711.07
    m-xylene 180.16
    p-xylene 153.14
    chlorobenzene 486.18
    dimethyl carbonate 287.01
    n-octane 6.03
    formamide 340.7
    cyclopentanone 1706.55
    2-pentanone 896.5
    anisole 311.87
    cyclopentyl methyl ether 805.66
    gamma-butyrolactone 1503.5
    1-methoxy-2-propanol 1051.79
    pyridine 949.48
    3-pentanone 522.79
    furfural 764.92
    n-dodecane 8.35
    diethylene glycol 445.24
    diisopropyl ether 133.14
    tert-amyl alcohol 761.92
    acetylacetone 752.81
    n-hexadecane 10.05
    acetophenone 293.63
    methyl propionate 699.59
    isopentyl acetate 344.27
    trichloroethylene 1893.0
    n-nonanol 129.46
    cyclohexanol 864.13
    benzyl alcohol 314.61
    2-ethylhexanol 175.67
    isooctanol 113.01
    dipropyl ether 174.02
    1,2-dichlorobenzene 332.15
    ethyl lactate 185.52
    propylene carbonate 689.92
    n-methylformamide 810.64
    2-pentanol 622.07
    n-pentane 24.46
    1-propoxy-2-propanol 406.88
    1-methoxy-2-propyl acetate 400.59
    2-(2-methoxypropoxy) propanol 284.29
    mesitylene 101.4
    ε-caprolactone 835.53
    p-cymene 68.59
    epichlorohydrin 1840.95
    1,1,1-trichloroethane 802.29
    2-aminoethanol 462.09
    morpholine-4-carbaldehyde 965.33
    sulfolane 1849.18
    2,2,4-trimethylpentane 20.22
    2-methyltetrahydrofuran 1437.51
    n-hexyl acetate 307.81
    isooctane 17.63
    2-(2-butoxyethoxy)ethanol 431.69
    sec-butyl acetate 223.06
    tert-butyl acetate 388.64
    decalin 31.83
    glycerin 357.79
    diglyme 739.26
    acrylic acid 396.0
    isopropyl myristate 115.81
    n-butyric acid 820.22
    acetyl acetate 351.56
    di(2-ethylhexyl) phthalate 116.29
    ethyl propionate 303.55
    nitromethane 1182.74
    1,2-diethoxyethane 386.88
    benzonitrile 379.7
    trioctyl phosphate 91.57
    1-bromopropane 650.1
    gamma-valerolactone 1377.05
    n-decanol 94.53
    triethyl phosphate 111.58
    4-methyl-2-pentanol 211.88
    propionitrile 619.38
    vinylene carbonate 510.69
    1,1,2-trichlorotrifluoroethane 825.17
    DMS 275.84
    cumene 79.43
    2-octanol 100.22
    2-hexanone 415.85
    octyl acetate 155.94
    limonene 116.83
    1,2-dimethoxyethane 798.14
    ethyl orthosilicate 99.98
    tributyl phosphate 114.82
    diacetone alcohol 550.59
    N,N-dimethylaniline 178.29
    acrylonitrile 677.51
    aniline 522.14
    1,3-propanediol 706.13
    bromobenzene 475.68
    dibromomethane 1051.39
    1,1,2,2-tetrachloroethane 1541.32
    2-methyl-cyclohexyl acetate 183.37
    tetrabutyl urea 151.67
    diisobutyl methanol 97.46
    2-phenylethanol 275.25
    styrene 182.21
    dioctyl adipate 180.63
    dimethyl sulfate 452.99
    ethyl butyrate 239.14
    methyl lactate 332.18
    butyl lactate 197.98
    diethyl carbonate 166.88
    propanediol butyl ether 319.58
    triethyl orthoformate 146.73
    p-tert-butyltoluene 67.22
    methyl 4-tert-butylbenzoate 224.74
    morpholine 1851.84
    tert-butylamine 478.61
    n-dodecanol 72.46
    dimethoxymethane 1196.02
    ethylene carbonate 454.13
    cyrene 289.35
    2-ethoxyethyl acetate 295.92
    2-ethylhexyl acetate 240.15
    1,2,4-trichlorobenzene 427.94
    4-methylpyridine 939.12
    dibutyl ether 169.27
    2,6-dimethyl-4-heptanol 97.46
    DEF 877.16
    dimethyl isosorbide 455.3
    tetrachloroethylene 704.64
    eugenol 230.39
    triacetin 266.38
    span 80 256.04
    1,4-butanediol 195.52
    1,1-dichloroethane 1194.15
    2-methyl-1-pentanol 401.91
    methyl formate 539.3
    2-methyl-1-butanol 705.82
    n-decane 12.88
    butyronitrile 701.07
    3,7-dimethyl-1-octanol 148.81
    1-chlorooctane 91.21
    1-chlorotetradecane 37.61
    n-nonane 11.28
    undecane 10.14
    tert-butylcyclohexane 27.84
    cyclooctane 14.13
    cyclopentanol 949.06
    tetrahydropyran 1580.0
    tert-amyl methyl ether 362.72
    2,5,8-trioxanonane 476.47
    1-hexene 169.66
    2-isopropoxyethanol 329.77
    2,2,2-trifluoroethanol 144.47
    methyl butyrate 460.5

    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