Benzoic acid, 2-hydroxy-, (2E)-2-hexen-1-yl ester

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  • Identifiers

    CAS number
    68133-77-7

    Molecular formula
    C13H16O3

    SMILES
    CCC/C=C/COC(=O)C1=CC=CC=C1O

  • Odor profile

    Fragrance
    Green 92.63%
    Floral 80.06%
    Balsamic 69.12%
    Woody 63.54%
    Herbal 63.18%
    Fresh 54.18%
    Sweet 48.91%
    Leafy 42.16%
    Cortex 37.03%
    Fruity 34.82%

     

    Flavor
    Herbal 49.4%
    Balsam 41.23%
    Floral 40.35%
    Green 40.28%
    Spicy 39.63%
    Woody 36.77%
    Oily 35.3%
    Fresh 33.83%
    Waxy 29.29%
    Warm 28.22%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.08 (weak base)

    Molecular weight
    220.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    289°C

    Flash point

    • 151.26 ˚C est.

  • Synonyms

    • trans-2-Hexenyl salicylate
    • 68133-77-7
    • [(E)-hex-2-enyl] 2-hydroxybenzoate
    • Benzoic acid, 2-hydroxy-, (2E)-2-hexen-1-yl ester
    • EINECS 268-704-2
    • Benzoic acid, 2-hydroxy-, (2E)-2-hexenyl ester
    • Benzoic acid, 2-hydroxy-, 2-hexenyl ester, (E)-
    • DTXSID80887179
    • (E)-2-Hexenyl salicylate
    • CZ578DSC7J
    • 2-hexenyl salicylate, trans-
    • hex-2-enyl 2-hydroxybenzoate
    • SCHEMBL3508496
    • SCHEMBL4651829
    • 2-Hexen-1-yl 2-hydroxybenzoate
    • DTXCID40910230
    • DLWPCXLFHSLSMZ-QPJJXVBHSA-N
    • (2E)-2-Hexen-1-yl 2-hydroxybenzoate
    • 2-Hydroxybenoic acid(E)-2-hexenyl ester
    • NS00012592
    • Benzoic acid, 2-hydroxy-, 2-hexen-1-yl ester
    • Q63392653

  • Applications

    Benzoic acid, 2-hydroxy-, (2E)-2-hexen-1-yl ester; CAS 68133-77-7. This compound is commonly used as a fragrance ingredient and fixative in perfumery, providing a distinct aroma and helping to anchor volatile notes; it is also employed in cosmetics and personal-care products as a scented ingredient; in household products such as air fresheners and cleaners as an odorant; it may serve as an intermediate for the synthesis of additional fragrance compounds; and it is evaluated as a building block for polymer-related fragrance release systems or formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2878.91
    methanol 2877.66
    isopropanol 1612.39
    water 0.05
    ethyl acetate 1856.27
    n-propanol 2294.86
    acetone 3531.89
    n-butanol 1707.77
    acetonitrile 1801.15
    DMF 4837.78
    toluene 543.13
    isobutanol 1329.4
    1,4-dioxane 1472.67
    methyl acetate 1571.7
    THF 3391.13
    2-butanone 2310.18
    n-pentanol 693.14
    sec-butanol 1558.41
    n-hexane 26.08
    ethylene glycol 214.55
    NMP 2495.26
    cyclohexane 52.33
    DMSO 5643.51
    n-butyl acetate 617.73
    n-octanol 124.72
    chloroform 1717.22
    n-propyl acetate 624.18
    acetic acid 1003.28
    dichloromethane 2178.68
    cyclohexanone 1970.61
    propylene glycol 539.78
    isopropyl acetate 765.2
    DMAc 2325.27
    2-ethoxyethanol 886.54
    isopentanol 994.77
    n-heptane 10.03
    ethyl formate 623.41
    1,2-dichloroethane 2513.68
    n-hexanol 486.49
    2-methoxyethanol 2486.92
    isobutyl acetate 321.01
    tetrachloromethane 103.41
    n-pentyl acetate 253.64
    transcutol 2390.65
    n-heptanol 145.23
    ethylbenzene 160.61
    MIBK 697.49
    2-propoxyethanol 866.9
    tert-butanol 1414.58
    MTBE 1079.36
    2-butoxyethanol 348.09
    propionic acid 841.42
    o-xylene 195.85
    formic acid 227.69
    diethyl ether 1445.37
    m-xylene 261.17
    p-xylene 182.85
    chlorobenzene 689.98
    dimethyl carbonate 537.1
    n-octane 5.31
    formamide 732.96
    cyclopentanone 2877.14
    2-pentanone 1902.74
    anisole 490.92
    cyclopentyl methyl ether 1353.57
    gamma-butyrolactone 2520.59
    1-methoxy-2-propanol 1749.13
    pyridine 1639.32
    3-pentanone 1056.06
    furfural 1236.89
    n-dodecane 6.77
    diethylene glycol 653.54
    diisopropyl ether 220.85
    tert-amyl alcohol 1129.75
    acetylacetone 1468.89
    n-hexadecane 8.21
    acetophenone 433.44
    methyl propionate 1611.71
    isopentyl acetate 503.87
    trichloroethylene 3384.35
    n-nonanol 113.45
    cyclohexanol 1069.96
    benzyl alcohol 429.47
    2-ethylhexanol 193.0
    isooctanol 120.64
    dipropyl ether 219.29
    1,2-dichlorobenzene 455.24
    ethyl lactate 241.97
    propylene carbonate 909.74
    n-methylformamide 1770.31
    2-pentanol 873.34
    n-pentane 28.75
    1-propoxy-2-propanol 523.18
    1-methoxy-2-propyl acetate 589.06
    2-(2-methoxypropoxy) propanol 367.4
    mesitylene 130.6
    ε-caprolactone 1262.47
    p-cymene 70.2
    epichlorohydrin 3409.33
    1,1,1-trichloroethane 1205.16
    2-aminoethanol 746.18
    morpholine-4-carbaldehyde 1459.74
    sulfolane 2931.33
    2,2,4-trimethylpentane 23.65
    2-methyltetrahydrofuran 2147.94
    n-hexyl acetate 351.22
    isooctane 22.19
    2-(2-butoxyethoxy)ethanol 565.69
    sec-butyl acetate 374.74
    tert-butyl acetate 736.11
    decalin 30.83
    glycerin 502.29
    diglyme 1041.63
    acrylic acid 608.64
    isopropyl myristate 125.57
    n-butyric acid 1240.39
    acetyl acetate 593.29
    di(2-ethylhexyl) phthalate 120.21
    ethyl propionate 537.58
    nitromethane 2525.39
    1,2-diethoxyethane 570.55
    benzonitrile 524.01
    trioctyl phosphate 91.01
    1-bromopropane 1110.41
    gamma-valerolactone 2274.39
    n-decanol 85.03
    triethyl phosphate 135.67
    4-methyl-2-pentanol 300.34
    propionitrile 1184.62
    vinylene carbonate 684.92
    1,1,2-trichlorotrifluoroethane 1308.13
    DMS 380.02
    cumene 90.53
    2-octanol 98.52
    2-hexanone 706.83
    octyl acetate 163.22
    limonene 124.16
    1,2-dimethoxyethane 1238.4
    ethyl orthosilicate 122.65
    tributyl phosphate 119.65
    diacetone alcohol 919.97
    N,N-dimethylaniline 228.14
    acrylonitrile 1461.09
    aniline 813.75
    1,3-propanediol 1102.84
    bromobenzene 715.03
    dibromomethane 1472.38
    1,1,2,2-tetrachloroethane 2541.72
    2-methyl-cyclohexyl acetate 222.67
    tetrabutyl urea 164.25
    diisobutyl methanol 116.73
    2-phenylethanol 327.39
    styrene 270.7
    dioctyl adipate 194.23
    dimethyl sulfate 842.02
    ethyl butyrate 327.61
    methyl lactate 554.41
    butyl lactate 233.31
    diethyl carbonate 214.51
    propanediol butyl ether 362.02
    triethyl orthoformate 186.05
    p-tert-butyltoluene 70.81
    methyl 4-tert-butylbenzoate 258.77
    morpholine 2681.37
    tert-butylamine 638.59
    n-dodecanol 65.64
    dimethoxymethane 2098.34
    ethylene carbonate 602.46
    cyrene 346.63
    2-ethoxyethyl acetate 415.08
    2-ethylhexyl acetate 334.01
    1,2,4-trichlorobenzene 580.05
    4-methylpyridine 1579.53
    dibutyl ether 192.41
    2,6-dimethyl-4-heptanol 116.73
    DEF 1761.85
    dimethyl isosorbide 595.17
    tetrachloroethylene 1045.89
    eugenol 274.39
    triacetin 299.06
    span 80 275.66
    1,4-butanediol 270.4
    1,1-dichloroethane 1989.11
    2-methyl-1-pentanol 532.28
    methyl formate 982.97
    2-methyl-1-butanol 1116.96
    n-decane 10.0
    butyronitrile 1197.71
    3,7-dimethyl-1-octanol 155.74
    1-chlorooctane 84.11
    1-chlorotetradecane 34.18
    n-nonane 8.76
    undecane 8.0
    tert-butylcyclohexane 27.78
    cyclooctane 13.3
    cyclopentanol 1181.12
    tetrahydropyran 2157.87
    tert-amyl methyl ether 655.86
    2,5,8-trioxanonane 638.07
    1-hexene 218.43
    2-isopropoxyethanol 528.36
    2,2,2-trifluoroethanol 206.89
    methyl butyrate 764.59

    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