Methyl 5-phenylpentanoate

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  • Identifiers

    CAS number
    20620-59-1

    Molecular formula
    C12H16O2

    SMILES
    COC(=O)CCCCC1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Fruity 80.22%
    Sweet 77.12%
    Floral 76.79%
    Honey 59.48%
    Rose 58.16%
    Balsamic 52.04%
    Green 42.39%
    Waxy 42.38%
    Winey 40.53%
    Spicy 39.41%

     

    Flavor
    Floral 65.16%
    Green 62.68%
    Waxy 62.6%
    Fruity 61.56%
    Sweet 59.39%
    Rose 57.49%
    Honey 49.66%
    Balsam 49.41%
    Fresh 36.29%
    Wine 34.68%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.39 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    262°C

    Flash point

    • 124.84 ˚C est.

  • Synonyms

    • 20620-59-1
    • Methyl 5-phenylpentanoate
    • DTXSID70942807
    • RefChem:1089497
    • DTXCID201371193
    • Methyl 5-phenylvalerate
    • 5-Phenyl-n-valeric acid methyl ester
    • Benzenepentanoic acid, methyl ester
    • MFCD00025896
    • 5-PHENYLPENTANOIC ACID METHYL ESTER
    • 5-Phenylvaleric Acid Methyl Ester
    • Valeric acid, 5-phenyl-, methyl ester
    • Methyl 5-Phenyl-n-valerate
    • Methyl 5-phenylpentanoate #
    • SCHEMBL117432
    • SCHEMBL6957940
    • NSC96991
    • NSC-96991
    • AKOS015965799
    • Methyl 5-phenylpentanoate, AldrichCPR
    • AS-62221
    • SY052006
    • DB-045306
    • CS-0213167
    • P1324
    • D92108
    • 620P591
    • F639167
    • 20620-59-1

  • Applications

    Methyl 5-phenylpentanoate (CAS 20620-59-1) is typically used as a fragrance ingredient in perfumery, and may serve as an intermediate in the synthesis of aroma-related compounds; it is also employed in cosmetics and personal care formulations, as well as in household and cleaning products to contribute fragrance notes; in industrial manufacturing it can function as an intermediate in various synthetic routes, and it may act as a processing aid or additive for plastics and polymeric materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 607.98
    methanol 729.49
    isopropanol 367.44
    water 0.12
    ethyl acetate 997.81
    n-propanol 414.38
    acetone 887.35
    n-butanol 304.99
    acetonitrile 962.43
    DMF 727.82
    toluene 278.1
    isobutanol 230.25
    1,4-dioxane 1507.74
    methyl acetate 753.2
    THF 933.38
    2-butanone 765.72
    n-pentanol 301.79
    sec-butanol 341.3
    n-hexane 21.4
    ethylene glycol 90.1
    NMP 392.4
    cyclohexane 27.36
    DMSO 1737.2
    n-butyl acetate 464.83
    n-octanol 77.18
    chloroform 2076.52
    n-propyl acetate 538.72
    acetic acid 527.95
    dichloromethane 2401.7
    cyclohexanone 716.99
    propylene glycol 182.94
    isopropyl acetate 390.37
    DMAc 600.28
    2-ethoxyethanol 693.34
    isopentanol 257.37
    n-heptane 10.01
    ethyl formate 378.0
    1,2-dichloroethane 1529.08
    n-hexanol 193.15
    2-methoxyethanol 824.49
    isobutyl acetate 272.39
    tetrachloromethane 140.08
    n-pentyl acetate 180.17
    transcutol 2652.49
    n-heptanol 75.38
    ethylbenzene 149.99
    MIBK 284.72
    2-propoxyethanol 467.68
    tert-butanol 452.92
    MTBE 460.98
    2-butoxyethanol 220.32
    propionic acid 407.83
    o-xylene 144.73
    formic acid 171.5
    diethyl ether 675.11
    m-xylene 146.03
    p-xylene 161.48
    chlorobenzene 410.84
    dimethyl carbonate 200.78
    n-octane 5.58
    formamide 393.98
    cyclopentanone 739.91
    2-pentanone 523.12
    anisole 424.82
    cyclopentyl methyl ether 384.91
    gamma-butyrolactone 864.24
    1-methoxy-2-propanol 516.97
    pyridine 921.78
    3-pentanone 399.49
    furfural 792.79
    n-dodecane 5.56
    diethylene glycol 362.99
    diisopropyl ether 108.82
    tert-amyl alcohol 357.57
    acetylacetone 655.89
    n-hexadecane 6.6
    acetophenone 338.58
    methyl propionate 547.64
    isopentyl acetate 344.21
    trichloroethylene 2339.7
    n-nonanol 72.03
    cyclohexanol 236.76
    benzyl alcohol 293.22
    2-ethylhexanol 123.13
    isooctanol 69.83
    dipropyl ether 188.78
    1,2-dichlorobenzene 373.71
    ethyl lactate 175.13
    propylene carbonate 420.97
    n-methylformamide 464.2
    2-pentanol 203.04
    n-pentane 10.05
    1-propoxy-2-propanol 315.07
    1-methoxy-2-propyl acetate 394.35
    2-(2-methoxypropoxy) propanol 292.5
    mesitylene 90.19
    ε-caprolactone 594.64
    p-cymene 66.8
    epichlorohydrin 1443.24
    1,1,1-trichloroethane 860.32
    2-aminoethanol 240.1
    morpholine-4-carbaldehyde 701.09
    sulfolane 880.0
    2,2,4-trimethylpentane 13.49
    2-methyltetrahydrofuran 680.46
    n-hexyl acetate 245.59
    isooctane 10.87
    2-(2-butoxyethoxy)ethanol 443.64
    sec-butyl acetate 307.07
    tert-butyl acetate 384.36
    decalin 27.16
    glycerin 238.27
    diglyme 880.6
    acrylic acid 327.49
    isopropyl myristate 92.55
    n-butyric acid 498.73
    acetyl acetate 417.06
    di(2-ethylhexyl) phthalate 90.6
    ethyl propionate 403.68
    nitromethane 1318.32
    1,2-diethoxyethane 669.77
    benzonitrile 361.79
    trioctyl phosphate 56.51
    1-bromopropane 602.97
    gamma-valerolactone 962.49
    n-decanol 54.79
    triethyl phosphate 126.61
    4-methyl-2-pentanol 107.4
    propionitrile 517.67
    vinylene carbonate 404.28
    1,1,2-trichlorotrifluoroethane 727.63
    DMS 275.79
    cumene 92.63
    2-octanol 52.75
    2-hexanone 431.44
    octyl acetate 114.88
    limonene 93.87
    1,2-dimethoxyethane 1002.41
    ethyl orthosilicate 123.61
    tributyl phosphate 90.81
    diacetone alcohol 380.32
    N,N-dimethylaniline 222.24
    acrylonitrile 654.51
    aniline 350.22
    1,3-propanediol 340.64
    bromobenzene 458.95
    dibromomethane 1390.5
    1,1,2,2-tetrachloroethane 1845.7
    2-methyl-cyclohexyl acetate 196.62
    tetrabutyl urea 112.73
    diisobutyl methanol 73.88
    2-phenylethanol 206.63
    styrene 228.1
    dioctyl adipate 156.84
    dimethyl sulfate 301.02
    ethyl butyrate 302.03
    methyl lactate 189.46
    butyl lactate 157.16
    diethyl carbonate 219.64
    propanediol butyl ether 226.92
    triethyl orthoformate 190.65
    p-tert-butyltoluene 62.82
    methyl 4-tert-butylbenzoate 213.76
    morpholine 1490.33
    tert-butylamine 225.84
    n-dodecanol 41.93
    dimethoxymethane 571.33
    ethylene carbonate 337.06
    cyrene 235.15
    2-ethoxyethyl acetate 372.14
    2-ethylhexyl acetate 252.03
    1,2,4-trichlorobenzene 431.03
    4-methylpyridine 709.62
    dibutyl ether 180.44
    2,6-dimethyl-4-heptanol 73.88
    DEF 540.07
    dimethyl isosorbide 433.43
    tetrachloroethylene 1009.68
    eugenol 230.83
    triacetin 299.84
    span 80 210.19
    1,4-butanediol 165.23
    1,1-dichloroethane 1207.85
    2-methyl-1-pentanol 250.42
    methyl formate 317.74
    2-methyl-1-butanol 237.64
    n-decane 9.33
    butyronitrile 438.57
    3,7-dimethyl-1-octanol 101.23
    1-chlorooctane 64.71
    1-chlorotetradecane 24.49
    n-nonane 8.63
    undecane 6.87
    tert-butylcyclohexane 26.06
    cyclooctane 9.01
    cyclopentanol 217.22
    tetrahydropyran 934.78
    tert-amyl methyl ether 286.59
    2,5,8-trioxanonane 562.64
    1-hexene 156.32
    2-isopropoxyethanol 435.45
    2,2,2-trifluoroethanol 139.45
    methyl butyrate 561.85

    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