Methyl p-tert-butylbenzoate

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  • Identifiers

    CAS number
    26537-19-9

    Molecular formula
    C12H16O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Herbal 64.43%
    Fruity 55.21%
    Floral 51.3%
    Woody 50.23%
    Spicy 48.56%
    Green 45.32%
    Sweet 45.18%
    Balsamic 41.39%
    Fresh 33.35%
    Dry 33.06%

     

    Flavor
    Herbal 58.44%
    Woody 50.14%
    Camphor 30.07%
    Floral 29.67%
    Green 29.28%
    Spicy 27.41%
    Fruity 27.34%
    Musty 26.09%
    Bitter 25.54%
    Tobacco 25.27%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    7.31 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    257°C

    Flash point

    • 107.5 ˚C est.

  • Synonyms

    • Methyl 4-tert-butylbenzoate
    • 26537-19-9
    • Methyl p-tert-butylbenzoate
    • Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester
    • METHYL 4-T-BUTYLBENZOATE
    • 8VK4O27JMT
    • Benzoic acid, p-tert-butyl-, methyl ester
    • EINECS 247-768-5
    • NSC-122690
    • AI3-21414
    • DTXSID10885360
    • EC 247-768-5
    • NSC 122690
    • P-TERT-BUTYLBENZOIC ACID METHYL ESTER
    • METHYL 4-(1,1-DIMETHYLETHYL)BENZOATE
    • 4-(1,1-DIMETHYLETHYL)BENZOIC ACID METHYL ESTER
    • RefChem:818011
    • DTXCID001024744
    • METHYL 4-T-BUTYLBENZOATE [INCI]
    • Benzoic acid, 4(1,1dimethylethyl), methyl ester
    • 247-768-5
    • InChI=1/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H
    • methyl 4-(tert-butyl)benzoate
    • 4-Tert-butylbenzoic acid methyl ester
    • MFCD00008835
    • UNII-8VK4O27JMT
    • Mesalazine Impurity 2
    • methyl p-t-butylbenzoate
    • methyl-4-t-butylbenzoate
    • Methyl 4-tertbutylbenzoate
    • methyl p-(t-butyl)-benzoate
    • methyl4-(tert-butyl)benzoate
    • SCHEMBL592406
    • SCHEMBL6887638
    • p-t-butylbenzoic acid methyl ester
    • Methyl 4-tert-butylbenzoate, 99%
    • NSC122690
    • SBB000305
    • AKOS002392957
    • 4-tert-Butyl benzoic acid methyl ester
    • 4-tert-butyl-benzoic acid methyl ester
    • 4-tert.-butyl benzoic acid methylester
    • CS-W015808
    • s12342
    • ST025223
    • SY015066
    • DB-067641
    • M1693
    • NS00008932
    • Benzoic acid,1-dimethylethyl)-, methyl ester
    • EN300-203583
    • F240781
    • Q27271080
    • Z19722468
    • 26537-19-9

  • Applications

    Primarily used as an aroma chemical and fragrance ingredient in perfumery and cosmetics, with potential use as a fixative in certain fragrance blends. In cosmetics and personal care, it may serve as a fragrance component or as an intermediate for the synthesis of more complex aroma compounds. In household products, it can be included as a fragrance ingredient for cleaners and air fresheners. In industrial manufacturing, methyl p-tert-butylbenzoate may be used as an intermediate in the synthesis of specialty aromatic esters and related chemicals. In coatings and inks, it may appear as a fragrance additive or as an intermediate in the preparation of aroma-related compounds used in formulation.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 526.92
    methanol 385.95
    isopropanol 430.29
    water 0.58
    ethyl acetate 1018.97
    n-propanol 510.53
    acetone 1169.31
    n-butanol 442.58
    acetonitrile 852.14
    DMF 2560.14
    toluene 500.95
    isobutanol 361.42
    1,4-dioxane 960.08
    methyl acetate 957.27
    THF 1833.97
    2-butanone 1150.47
    n-pentanol 328.21
    sec-butanol 502.95
    n-hexane 131.07
    ethylene glycol 115.92
    NMP 2454.19
    cyclohexane 96.01
    DMSO 1687.63
    n-butyl acetate 611.3
    n-octanol 166.24
    chloroform 2769.01
    n-propyl acetate 544.11
    acetic acid 517.79
    dichloromethane 2546.22
    cyclohexanone 1155.27
    propylene glycol 213.23
    isopropyl acetate 626.2
    DMAc 1848.38
    2-ethoxyethanol 626.24
    isopentanol 404.28
    n-heptane 36.25
    ethyl formate 511.31
    1,2-dichloroethane 2066.34
    n-hexanol 366.45
    2-methoxyethanol 967.89
    isobutyl acetate 282.89
    tetrachloromethane 378.72
    n-pentyl acetate 299.97
    transcutol 2562.63
    n-heptanol 153.56
    ethylbenzene 331.54
    MIBK 571.18
    2-propoxyethanol 729.44
    tert-butanol 606.8
    MTBE 886.83
    2-butoxyethanol 339.69
    propionic acid 493.51
    o-xylene 347.31
    formic acid 291.8
    diethyl ether 973.48
    m-xylene 375.02
    p-xylene 327.81
    chlorobenzene 922.61
    dimethyl carbonate 630.49
    n-octane 12.12
    formamide 794.81
    cyclopentanone 1723.88
    2-pentanone 1105.17
    anisole 909.41
    cyclopentyl methyl ether 1242.84
    gamma-butyrolactone 1850.63
    1-methoxy-2-propanol 901.84
    pyridine 1078.15
    3-pentanone 920.55
    furfural 1497.46
    n-dodecane 6.33
    diethylene glycol 470.46
    diisopropyl ether 320.44
    tert-amyl alcohol 683.97
    acetylacetone 1086.42
    n-hexadecane 7.91
    acetophenone 739.7
    methyl propionate 1102.0
    isopentyl acetate 518.98
    trichloroethylene 3888.87
    n-nonanol 141.96
    cyclohexanol 413.45
    benzyl alcohol 487.82
    2-ethylhexanol 230.23
    isooctanol 130.43
    dipropyl ether 355.89
    1,2-dichlorobenzene 980.09
    ethyl lactate 306.1
    propylene carbonate 1001.51
    n-methylformamide 1250.59
    2-pentanol 412.76
    n-pentane 93.9
    1-propoxy-2-propanol 552.11
    1-methoxy-2-propyl acetate 821.38
    2-(2-methoxypropoxy) propanol 469.3
    mesitylene 232.53
    ε-caprolactone 1066.17
    p-cymene 158.14
    epichlorohydrin 2527.71
    1,1,1-trichloroethane 1788.89
    2-aminoethanol 304.01
    morpholine-4-carbaldehyde 1768.16
    sulfolane 2331.21
    2,2,4-trimethylpentane 59.41
    2-methyltetrahydrofuran 1482.02
    n-hexyl acetate 480.49
    isooctane 41.95
    2-(2-butoxyethoxy)ethanol 619.86
    sec-butyl acetate 424.79
    tert-butyl acetate 833.82
    decalin 71.8
    glycerin 290.81
    diglyme 1176.15
    acrylic acid 495.74
    isopropyl myristate 147.47
    n-butyric acid 597.7
    acetyl acetate 579.99
    di(2-ethylhexyl) phthalate 147.66
    ethyl propionate 614.52
    nitromethane 1625.55
    1,2-diethoxyethane 693.21
    benzonitrile 602.41
    trioctyl phosphate 101.96
    1-bromopropane 1019.26
    gamma-valerolactone 1809.78
    n-decanol 92.87
    triethyl phosphate 215.92
    4-methyl-2-pentanol 232.79
    propionitrile 709.46
    vinylene carbonate 824.97
    1,1,2-trichlorotrifluoroethane 1629.68
    DMS 659.78
    cumene 212.08
    2-octanol 108.16
    2-hexanone 590.47
    octyl acetate 199.43
    limonene 224.83
    1,2-dimethoxyethane 972.01
    ethyl orthosilicate 213.83
    tributyl phosphate 156.39
    diacetone alcohol 833.16
    N,N-dimethylaniline 583.18
    acrylonitrile 989.59
    aniline 708.99
    1,3-propanediol 357.46
    bromobenzene 991.85
    dibromomethane 1671.98
    1,1,2,2-tetrachloroethane 3175.06
    2-methyl-cyclohexyl acetate 344.77
    tetrabutyl urea 199.79
    diisobutyl methanol 137.02
    2-phenylethanol 463.08
    styrene 456.81
    dioctyl adipate 234.55
    dimethyl sulfate 1138.88
    ethyl butyrate 429.99
    methyl lactate 521.78
    butyl lactate 293.67
    diethyl carbonate 298.17
    propanediol butyl ether 368.79
    triethyl orthoformate 301.45
    p-tert-butyltoluene 165.11
    methyl 4-tert-butylbenzoate 429.47
    morpholine 1457.12
    tert-butylamine 413.91
    n-dodecanol 59.89
    dimethoxymethane 1351.7
    ethylene carbonate 626.51
    cyrene 512.72
    2-ethoxyethyl acetate 553.98
    2-ethylhexyl acetate 431.94
    1,2,4-trichlorobenzene 1176.06
    4-methylpyridine 1294.69
    dibutyl ether 254.33
    2,6-dimethyl-4-heptanol 137.02
    DEF 1427.56
    dimethyl isosorbide 862.74
    tetrachloroethylene 1571.22
    eugenol 392.21
    triacetin 485.85
    span 80 334.95
    1,4-butanediol 164.9
    1,1-dichloroethane 1786.06
    2-methyl-1-pentanol 350.51
    methyl formate 781.89
    2-methyl-1-butanol 435.72
    n-decane 14.5
    butyronitrile 615.55
    3,7-dimethyl-1-octanol 187.79
    1-chlorooctane 127.45
    1-chlorotetradecane 34.54
    n-nonane 14.96
    undecane 9.15
    tert-butylcyclohexane 73.23
    cyclooctane 40.84
    cyclopentanol 497.04
    tetrahydropyran 1047.95
    tert-amyl methyl ether 837.22
    2,5,8-trioxanonane 725.37
    1-hexene 396.72
    2-isopropoxyethanol 463.99
    2,2,2-trifluoroethanol 315.3
    methyl butyrate 686.12

    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