2-Methyl-4-phenyl-2-acetoxybutane

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  • Identifiers

    CAS number
    103-07-1

    Molecular formula
    C13H18O2

    SMILES
    CC(=O)OC(C)(C)CCC1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 89.18%
    Fruity 84.0%
    Green 82.52%
    Sweet 75.12%
    Fresh 68.9%
    Rose 51.23%
    Herbal 49.41%
    Balsamic 42.78%
    Jasmin 40.74%
    Citrus 39.47%

     

    Flavor
    Sweet 73.02%
    Floral 68.01%
    Bitter 63.63%
    Green 54.09%
    Rose 51.98%
    Citrus 46.8%
    Herbal 43.06%
    Fruity 42.82%
    Tropical 36.42%
    Lavender 34.79%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.22 (weak base)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 243.00 to 244.00 °C. @ 760.00 mm Hg

    Flash point

    • 120.99 ˚C est.

    Solubility expt.

    • Soluble in oils; Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 103-07-1
    • Dmpec acetate
    • 1,1-Dimethyl-3-phenylpropyl acetate
    • 2-Methyl-4-phenyl-2-butyl acetate
    • Dimethylphenylethylcarbinyl acetate
    • Dimethyl phenethyl carbinyl acetate
    • 2-Methyl-4-phenyl-2-acetoxybutane
    • FEMA No. 2735
    • Dimethylphenethylcarbinyl acetate
    • (2-methyl-4-phenylbutan-2-yl) acetate
    • Phenylethyl dimethyl carbinyl acetate
    • 2-Methyl-4-phenyl-2-butanyl acetate
    • dimethyl phenyl ethyl carbinyl acetate
    • alpha,alpha-Dimethylbenzenepropyl acetate
    • 2-Butanol, 2-methyl-4-phenyl-, acetate
    • alpha,alpha-Dimethylbenzenepropanol acetate
    • EINECS 203-077-0
    • Benzenepropanol, alpha,alpha-dimethyl-, acetate
    • BRN 2522047
    • 9YRG98MG30
    • Benzenepropanol, alpha,alpha-dimethyl-, 1-acetate
    • AI3-24193
    • 3-Acetoxy-3-methyl-1-phenylbutane
    • ACETIC ACID, (1,1-DIMETHYL-3-PHENYLPROPYL) ESTER
    • 1,1-Dimethyl-3-phenylpropan-1-yl acetate
    • DTXSID6051518
    • 2-methyl-4-phenylbutan-2-yl acetate
    • Benzenepropanol, .alpha.,.alpha.-dimethyl-, acetate
    • DIMETHYLPHENYLETHYL CARBINYL ACETATE
    • METHYL-4-PHENYL-2-BUTYL ACETATE, 2-
    • 2-METHYL-4-PHENYL-2-BUTYL ACETATE [FHFI]
    • narcissus acetate
    • fema 2735
    • UNII-9YRG98MG30
    • Centifolia
    • Phenyl-tert-amyl acetate
    • SCHEMBL873380
    • Dimethylphenethylcarbinol acetate
    • DTXCID2030067
    • Dimethylphenethyl carbinyl acetate
    • dimethyl phenylethyl carbinyl acetate
    • AKOS024323719
    • NS00012328
    • ALPHA,ALPHA-DIMETHYLHYDROCINNAMYL ACETATE
    • Q27273387
    • Benzenepropanol, .alpha.,.alpha.-dimethyl-, 1-acetate
    • 203-077-0

  • Applications

    2-Methyl-4-phenyl-2-acetoxybutane (CAS 103-07-1) is primarily encountered as an intermediate in organic synthesis with applications in fragrance and aroma-related industries. It may be used as a fragrance ingredient or odor-active ester in perfumery and as a precursor in flavor chemistry under controlled conditions. In cosmetics and personal care, it may function as a fragrance component or formulation intermediate subject to regulatory limits. It can also serve as a reactive building block in industrial manufacturing for the synthesis of more complex aromatic esters, and may be considered for use in household products as a scent-enhancing additive within approved formulation limits. The role is typically that of an intermediate rather than a final active product, and exact applications depend on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1040.95
    methanol 1333.2
    isopropanol 735.86
    water 4.96
    ethyl acetate 581.08
    n-propanol 774.36
    acetone 920.55
    n-butanol 678.98
    acetonitrile 564.86
    DMF 1223.57
    toluene 281.62
    isobutanol 558.44
    1,4-dioxane 1176.91
    methyl acetate 677.82
    THF 1170.17
    2-butanone 648.83
    n-pentanol 513.52
    sec-butanol 621.34
    n-hexane 154.65
    ethylene glycol 261.96
    NMP 828.08
    cyclohexane 112.5
    DMSO 857.81
    n-butyl acetate 352.7
    n-octanol 227.47
    chloroform 1722.12
    n-propyl acetate 294.2
    acetic acid 750.95
    dichloromethane 1209.01
    cyclohexanone 803.09
    propylene glycol 451.62
    isopropyl acetate 381.81
    DMAc 1363.74
    2-ethoxyethanol 636.67
    isopentanol 571.25
    n-heptane 45.07
    ethyl formate 326.99
    1,2-dichloroethane 762.48
    n-hexanol 563.08
    2-methoxyethanol 999.26
    isobutyl acetate 240.69
    tetrachloromethane 172.88
    n-pentyl acetate 214.76
    transcutol 1787.15
    n-heptanol 177.41
    ethylbenzene 176.76
    MIBK 338.38
    2-propoxyethanol 833.65
    tert-butanol 874.11
    MTBE 734.93
    2-butoxyethanol 327.81
    propionic acid 609.51
    o-xylene 185.98
    formic acid 328.42
    diethyl ether 787.44
    m-xylene 211.38
    p-xylene 218.0
    chlorobenzene 357.87
    dimethyl carbonate 254.38
    n-octane 20.25
    formamide 327.13
    cyclopentanone 725.56
    2-pentanone 522.3
    anisole 387.28
    cyclopentyl methyl ether 634.03
    gamma-butyrolactone 745.33
    1-methoxy-2-propanol 774.75
    pyridine 550.55
    3-pentanone 459.02
    furfural 615.99
    n-dodecane 19.12
    diethylene glycol 616.02
    diisopropyl ether 201.76
    tert-amyl alcohol 647.57
    acetylacetone 536.38
    n-hexadecane 21.73
    acetophenone 298.97
    methyl propionate 514.28
    isopentyl acetate 337.6
    trichloroethylene 1203.19
    n-nonanol 196.59
    cyclohexanol 548.86
    benzyl alcohol 298.28
    2-ethylhexanol 250.62
    isooctanol 142.41
    dipropyl ether 284.88
    1,2-dichlorobenzene 318.97
    ethyl lactate 192.68
    propylene carbonate 441.41
    n-methylformamide 522.17
    2-pentanol 424.15
    n-pentane 87.4
    1-propoxy-2-propanol 485.19
    1-methoxy-2-propyl acetate 432.45
    2-(2-methoxypropoxy) propanol 385.1
    mesitylene 130.81
    ε-caprolactone 639.78
    p-cymene 86.84
    epichlorohydrin 907.03
    1,1,1-trichloroethane 704.25
    2-aminoethanol 511.24
    morpholine-4-carbaldehyde 974.22
    sulfolane 806.73
    2,2,4-trimethylpentane 44.93
    2-methyltetrahydrofuran 871.41
    n-hexyl acetate 398.85
    isooctane 32.35
    2-(2-butoxyethoxy)ethanol 530.73
    sec-butyl acetate 239.63
    tert-butyl acetate 426.4
    decalin 70.31
    glycerin 476.11
    diglyme 804.12
    acrylic acid 453.44
    isopropyl myristate 138.92
    n-butyric acid 634.28
    acetyl acetate 366.1
    di(2-ethylhexyl) phthalate 152.42
    ethyl propionate 283.56
    nitromethane 902.4
    1,2-diethoxyethane 470.9
    benzonitrile 305.14
    trioctyl phosphate 99.43
    1-bromopropane 529.23
    gamma-valerolactone 961.05
    n-decanol 144.84
    triethyl phosphate 132.81
    4-methyl-2-pentanol 231.1
    propionitrile 437.65
    vinylene carbonate 421.46
    1,1,2-trichlorotrifluoroethane 719.28
    DMS 356.82
    cumene 134.38
    2-octanol 124.09
    2-hexanone 363.81
    octyl acetate 186.91
    limonene 145.49
    1,2-dimethoxyethane 904.63
    ethyl orthosilicate 134.56
    tributyl phosphate 141.96
    diacetone alcohol 465.37
    N,N-dimethylaniline 259.93
    acrylonitrile 446.78
    aniline 366.19
    1,3-propanediol 541.76
    bromobenzene 354.41
    dibromomethane 819.33
    1,1,2,2-tetrachloroethane 1173.19
    2-methyl-cyclohexyl acetate 228.14
    tetrabutyl urea 179.75
    diisobutyl methanol 120.26
    2-phenylethanol 310.39
    styrene 205.04
    dioctyl adipate 199.89
    dimethyl sulfate 374.45
    ethyl butyrate 225.01
    methyl lactate 298.45
    butyl lactate 195.79
    diethyl carbonate 167.39
    propanediol butyl ether 386.25
    triethyl orthoformate 178.95
    p-tert-butyltoluene 92.67
    methyl 4-tert-butylbenzoate 266.93
    morpholine 1277.1
    tert-butylamine 508.55
    n-dodecanol 108.02
    dimethoxymethane 718.4
    ethylene carbonate 377.95
    cyrene 305.3
    2-ethoxyethyl acetate 323.89
    2-ethylhexyl acetate 268.46
    1,2,4-trichlorobenzene 388.76
    4-methylpyridine 601.66
    dibutyl ether 271.82
    2,6-dimethyl-4-heptanol 120.26
    DEF 596.44
    dimethyl isosorbide 493.22
    tetrachloroethylene 662.85
    eugenol 258.55
    triacetin 366.6
    span 80 327.51
    1,4-butanediol 271.13
    1,1-dichloroethane 831.03
    2-methyl-1-pentanol 418.27
    methyl formate 392.55
    2-methyl-1-butanol 552.52
    n-decane 33.66
    butyronitrile 465.6
    3,7-dimethyl-1-octanol 219.67
    1-chlorooctane 147.85
    1-chlorotetradecane 56.55
    n-nonane 34.49
    undecane 24.57
    tert-butylcyclohexane 71.21
    cyclooctane 36.19
    cyclopentanol 477.03
    tetrahydropyran 1025.98
    tert-amyl methyl ether 519.46
    2,5,8-trioxanonane 576.97
    1-hexene 407.55
    2-isopropoxyethanol 436.22
    2,2,2-trifluoroethanol 250.58
    methyl butyrate 346.23

    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