1-Phenylpropyl acetate

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  • Identifiers

    CAS number
    2114-29-6

    Molecular formula
    C11H14O2

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

  • Odor profile

    Fragrance
    Floral 86.34%
    Fruity 80.6%
    Sweet 77.65%
    Green 58.8%
    Balsamic 54.95%
    Herbal 42.9%
    Fresh 41.0%
    Jasmin 40.88%
    Rose 38.25%
    Spicy 37.38%

     

    Flavor
    Sweet 87.89%
    Floral 73.27%
    Fruity 61.79%
    Bitter 51.61%
    Green 46.75%
    Herbal 46.74%
    Rose 43.53%
    Balsam 43.23%
    Fresh 42.72%
    Tropical 34.31%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.21 (neutral)

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    225°C

    Flash point

    • 105.75 ˚C est.

  • Synonyms

    • 1-Phenylpropyl acetate
    • 2114-29-6
    • 1-Acetoxy-1-phenylpropane
    • 1-Phenyl-1-propanol acetate
    • alpha-Ethylbenzyl alcohol acetate
    • DTXSID70862834
    • EINECS 218-312-2
    • Benzenemethanol, alpha-ethyl-, acetate
    • Benzyl alcohol, alpha-ethyl-, acetate
    • NSC 404610
    • Benzenemethanol, alpha-ethyl-, 1-acetate
    • AI3-20523
    • Benzenemethanol, .alpha.-ethyl-, 1-acetate
    • (+)-1-phenylpropyl acetate
    • SCHEMBL664962
    • (r,s)-1-phenylpropyl acetate
    • CHEBI:81260
    • DTXCID40811551
    • Acetic acid, 1-phenylpropyl ester
    • .alpha.-Ethylbenzyl alcohol acetate
    • NSC404610
    • NSC-404610
    • DB-250476
    • NS00013148
    • C17666
    • Q27155201
    • 218-312-2

  • Applications

    1-Phenylpropyl acetate (CAS 2114-29-6) is an organic ester primarily used in the fragrance and personal care industries as a fragrance component and odorant, contributing to aroma notes; it may also act as a solvent or processing intermediate in industrial manufacturing; in cosmetics and household formulations, it is considered as a fragrance ingredient or solvent; in coatings, inks, and adhesives, it can serve as a solvent or processing aid for resin systems and finishes; and it is sometimes evaluated for fragrance or flavor applications or used as an intermediate in chemical synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 805.57
    methanol 1270.53
    isopropanol 564.91
    water 1.7
    ethyl acetate 458.59
    n-propanol 602.97
    acetone 910.11
    n-butanol 521.58
    acetonitrile 724.41
    DMF 1605.71
    toluene 303.93
    isobutanol 444.99
    1,4-dioxane 1047.26
    methyl acetate 533.24
    THF 985.45
    2-butanone 619.88
    n-pentanol 402.25
    sec-butanol 466.94
    n-hexane 81.07
    ethylene glycol 245.48
    NMP 1131.7
    cyclohexane 96.38
    DMSO 1570.74
    n-butyl acetate 436.46
    n-octanol 257.43
    chloroform 2350.23
    n-propyl acetate 321.7
    acetic acid 531.11
    dichloromethane 2311.28
    cyclohexanone 912.4
    propylene glycol 246.43
    isopropyl acetate 251.79
    DMAc 1145.6
    2-ethoxyethanol 479.62
    isopentanol 416.58
    n-heptane 42.51
    ethyl formate 427.82
    1,2-dichloroethane 1255.75
    n-hexanol 427.76
    2-methoxyethanol 766.91
    isobutyl acetate 220.77
    tetrachloromethane 222.1
    n-pentyl acetate 258.02
    transcutol 1077.35
    n-heptanol 187.75
    ethylbenzene 215.41
    MIBK 293.47
    2-propoxyethanol 549.3
    tert-butanol 604.19
    MTBE 495.18
    2-butoxyethanol 294.17
    propionic acid 463.47
    o-xylene 211.15
    formic acid 200.4
    diethyl ether 533.12
    m-xylene 215.31
    p-xylene 250.24
    chlorobenzene 525.14
    dimethyl carbonate 240.37
    n-octane 27.44
    formamide 297.46
    cyclopentanone 963.65
    2-pentanone 476.27
    anisole 440.41
    cyclopentyl methyl ether 461.72
    gamma-butyrolactone 998.7
    1-methoxy-2-propanol 517.33
    pyridine 748.69
    3-pentanone 397.58
    furfural 854.39
    n-dodecane 29.15
    diethylene glycol 456.74
    diisopropyl ether 124.56
    tert-amyl alcohol 496.22
    acetylacetone 488.26
    n-hexadecane 33.02
    acetophenone 376.0
    methyl propionate 421.43
    isopentyl acetate 351.71
    trichloroethylene 2010.63
    n-nonanol 204.68
    cyclohexanol 438.18
    benzyl alcohol 339.46
    2-ethylhexanol 239.47
    isooctanol 156.53
    dipropyl ether 250.88
    1,2-dichlorobenzene 473.59
    ethyl lactate 195.59
    propylene carbonate 596.45
    n-methylformamide 634.72
    2-pentanol 301.8
    n-pentane 57.11
    1-propoxy-2-propanol 357.21
    1-methoxy-2-propyl acetate 329.08
    2-(2-methoxypropoxy) propanol 316.64
    mesitylene 137.49
    ε-caprolactone 657.01
    p-cymene 124.58
    epichlorohydrin 1158.87
    1,1,1-trichloroethane 843.12
    2-aminoethanol 378.34
    morpholine-4-carbaldehyde 905.29
    sulfolane 1219.86
    2,2,4-trimethylpentane 38.07
    2-methyltetrahydrofuran 687.41
    n-hexyl acetate 422.37
    isooctane 28.15
    2-(2-butoxyethoxy)ethanol 415.84
    sec-butyl acetate 207.8
    tert-butyl acetate 294.12
    decalin 65.79
    glycerin 317.51
    diglyme 691.66
    acrylic acid 421.82
    isopropyl myristate 161.2
    n-butyric acid 544.27
    acetyl acetate 300.35
    di(2-ethylhexyl) phthalate 162.42
    ethyl propionate 277.55
    nitromethane 873.13
    1,2-diethoxyethane 419.12
    benzonitrile 475.79
    trioctyl phosphate 121.89
    1-bromopropane 716.58
    gamma-valerolactone 1007.43
    n-decanol 152.02
    triethyl phosphate 150.75
    4-methyl-2-pentanol 176.83
    propionitrile 585.67
    vinylene carbonate 595.11
    1,1,2-trichlorotrifluoroethane 635.99
    DMS 330.45
    cumene 150.9
    2-octanol 151.28
    2-hexanone 383.82
    octyl acetate 216.88
    limonene 177.92
    1,2-dimethoxyethane 804.88
    ethyl orthosilicate 142.84
    tributyl phosphate 152.63
    diacetone alcohol 338.7
    N,N-dimethylaniline 283.3
    acrylonitrile 684.78
    aniline 381.83
    1,3-propanediol 429.25
    bromobenzene 602.37
    dibromomethane 1502.43
    1,1,2,2-tetrachloroethane 1587.7
    2-methyl-cyclohexyl acetate 243.62
    tetrabutyl urea 206.68
    diisobutyl methanol 125.43
    2-phenylethanol 309.62
    styrene 282.91
    dioctyl adipate 227.48
    dimethyl sulfate 418.57
    ethyl butyrate 279.16
    methyl lactate 234.23
    butyl lactate 211.73
    diethyl carbonate 222.31
    propanediol butyl ether 338.08
    triethyl orthoformate 182.79
    p-tert-butyltoluene 115.84
    methyl 4-tert-butylbenzoate 296.4
    morpholine 998.36
    tert-butylamine 388.31
    n-dodecanol 119.38
    dimethoxymethane 669.38
    ethylene carbonate 479.16
    cyrene 302.88
    2-ethoxyethyl acetate 324.64
    2-ethylhexyl acetate 268.34
    1,2,4-trichlorobenzene 514.37
    4-methylpyridine 763.3
    dibutyl ether 274.63
    2,6-dimethyl-4-heptanol 125.43
    DEF 615.51
    dimethyl isosorbide 442.36
    tetrachloroethylene 923.15
    eugenol 307.37
    triacetin 334.23
    span 80 273.37
    1,4-butanediol 240.59
    1,1-dichloroethane 1140.04
    2-methyl-1-pentanol 350.89
    methyl formate 531.97
    2-methyl-1-butanol 425.19
    n-decane 45.22
    butyronitrile 595.8
    3,7-dimethyl-1-octanol 215.06
    1-chlorooctane 196.6
    1-chlorotetradecane 80.36
    n-nonane 45.87
    undecane 35.36
    tert-butylcyclohexane 61.52
    cyclooctane 30.01
    cyclopentanol 457.6
    tetrahydropyran 813.23
    tert-amyl methyl ether 351.47
    2,5,8-trioxanonane 497.42
    1-hexene 307.32
    2-isopropoxyethanol 332.79
    2,2,2-trifluoroethanol 188.93
    methyl butyrate 402.69

    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