Neodecanoic acid, phenylmethyl ester

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  • Identifiers

    CAS number
    66794-75-0

    Molecular formula
    C17H26O2

    SMILES
    CC(C)(C)CCCCCC(=O)OCC1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Floral 61.91%
    Fruity 50.07%
    Balsamic 46.73%
    Rose 45.45%
    Woody 43.33%
    Sweet 42.09%
    Waxy 38.97%
    Oily 37.82%
    Herbal 37.13%
    Green 35.51%

     

    Flavor
    Fruity 59.06%
    Green 56.43%
    Sweet 47.63%
    Floral 46.28%
    Waxy 42.96%
    Rose 38.35%
    Oily 36.17%
    Herbal 35.23%
    Balsam 33.58%
    Tropical 29.03%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.3

    pKa est.
    7.7 (neutral)

    Molecular weight
    262.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    321°C

    Flash point

    • 146.39 ˚C est.

  • Synonyms

    • Benzyl neodecanoate
    • Benzyl neocaprate
    • Neodecanoic acid, phenylmethyl ester
    • EINECS 266-481-6
    • DTXSID7070476
    • RefChem:165184
    • DTXCID7044841
    • 266-481-6
    • 66794-75-0
    • benzyl 7,7-dimethyloctanoate
    • YBWIAFJEJVDRGT-UHFFFAOYSA-N
    • NS00036067
    • 66794-75-0

  • Applications

    Neodecanoic acid, phenylmethyl ester (CAS 66794-75-0) may be used as a plasticizer and processing aid for polymers and coatings, improving flexibility and processing, and can function as a co-solvent in industrial formulations. In perfumery and cosmetics, it is considered a fragrance ingredient or fixative and can act as an emollient or carrier in personal care products. It can also serve as an intermediate in the synthesis of other esters and may be used as a specialty lubricant additive in industrial formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 764.37
    methanol 646.07
    isopropanol 509.32
    water 0.14
    ethyl acetate 1157.5
    n-propanol 538.96
    acetone 710.31
    n-butanol 491.34
    acetonitrile 472.1
    DMF 590.94
    toluene 301.86
    isobutanol 360.05
    1,4-dioxane 804.5
    methyl acetate 694.64
    THF 1167.97
    2-butanone 729.86
    n-pentanol 403.54
    sec-butanol 447.16
    n-hexane 65.22
    ethylene glycol 47.02
    NMP 397.8
    cyclohexane 72.31
    DMSO 507.26
    n-butyl acetate 857.03
    n-octanol 216.49
    chloroform 1750.01
    n-propyl acetate 735.71
    acetic acid 425.0
    dichloromethane 1508.71
    cyclohexanone 774.55
    propylene glycol 156.0
    isopropyl acetate 773.87
    DMAc 752.67
    2-ethoxyethanol 627.99
    isopentanol 473.23
    n-heptane 45.76
    ethyl formate 411.77
    1,2-dichloroethane 1008.33
    n-hexanol 498.11
    2-methoxyethanol 707.01
    isobutyl acetate 564.48
    tetrachloromethane 137.67
    n-pentyl acetate 377.56
    transcutol 2462.16
    n-heptanol 214.98
    ethylbenzene 246.83
    MIBK 513.53
    2-propoxyethanol 836.7
    tert-butanol 621.36
    MTBE 775.36
    2-butoxyethanol 442.79
    propionic acid 358.99
    o-xylene 210.16
    formic acid 92.55
    diethyl ether 714.37
    m-xylene 261.73
    p-xylene 292.98
    chlorobenzene 463.4
    dimethyl carbonate 206.52
    n-octane 24.47
    formamide 150.66
    cyclopentanone 708.02
    2-pentanone 700.77
    anisole 506.8
    cyclopentyl methyl ether 540.42
    gamma-butyrolactone 746.63
    1-methoxy-2-propanol 720.46
    pyridine 541.98
    3-pentanone 465.68
    furfural 592.03
    n-dodecane 20.86
    diethylene glycol 415.29
    diisopropyl ether 258.27
    tert-amyl alcohol 505.8
    acetylacetone 760.42
    n-hexadecane 23.98
    acetophenone 446.2
    methyl propionate 610.36
    isopentyl acetate 779.73
    trichloroethylene 1693.39
    n-nonanol 199.42
    cyclohexanol 351.06
    benzyl alcohol 323.5
    2-ethylhexanol 330.27
    isooctanol 209.61
    dipropyl ether 466.72
    1,2-dichlorobenzene 460.35
    ethyl lactate 287.47
    propylene carbonate 542.24
    n-methylformamide 279.25
    2-pentanol 391.04
    n-pentane 37.06
    1-propoxy-2-propanol 712.28
    1-methoxy-2-propyl acetate 818.28
    2-(2-methoxypropoxy) propanol 520.75
    mesitylene 177.54
    ε-caprolactone 715.17
    p-cymene 159.6
    epichlorohydrin 1119.38
    1,1,1-trichloroethane 868.38
    2-aminoethanol 194.57
    morpholine-4-carbaldehyde 652.1
    sulfolane 638.74
    2,2,4-trimethylpentane 39.46
    2-methyltetrahydrofuran 800.54
    n-hexyl acetate 523.86
    isooctane 38.02
    2-(2-butoxyethoxy)ethanol 702.1
    sec-butyl acetate 589.22
    tert-butyl acetate 767.15
    decalin 64.69
    glycerin 160.35
    diglyme 1226.78
    acrylic acid 212.24
    isopropyl myristate 235.4
    n-butyric acid 710.54
    acetyl acetate 567.74
    di(2-ethylhexyl) phthalate 185.9
    ethyl propionate 605.47
    nitromethane 680.77
    1,2-diethoxyethane 877.93
    benzonitrile 386.61
    trioctyl phosphate 134.1
    1-bromopropane 593.66
    gamma-valerolactone 943.96
    n-decanol 150.59
    triethyl phosphate 224.19
    4-methyl-2-pentanol 268.59
    propionitrile 427.69
    vinylene carbonate 467.96
    1,1,2-trichlorotrifluoroethane 619.75
    DMS 402.9
    cumene 178.64
    2-octanol 152.05
    2-hexanone 585.93
    octyl acetate 270.28
    limonene 223.51
    1,2-dimethoxyethane 978.91
    ethyl orthosilicate 235.2
    tributyl phosphate 193.81
    diacetone alcohol 638.23
    N,N-dimethylaniline 329.02
    acrylonitrile 413.2
    aniline 299.45
    1,3-propanediol 317.76
    bromobenzene 511.52
    dibromomethane 949.41
    1,1,2,2-tetrachloroethane 1447.1
    2-methyl-cyclohexyl acetate 439.96
    tetrabutyl urea 220.6
    diisobutyl methanol 205.91
    2-phenylethanol 369.11
    styrene 282.06
    dioctyl adipate 329.13
    dimethyl sulfate 257.98
    ethyl butyrate 627.01
    methyl lactate 259.41
    butyl lactate 314.48
    diethyl carbonate 384.08
    propanediol butyl ether 375.79
    triethyl orthoformate 390.65
    p-tert-butyltoluene 158.96
    methyl 4-tert-butylbenzoate 395.07
    morpholine 998.53
    tert-butylamine 366.55
    n-dodecanol 117.27
    dimethoxymethane 591.43
    ethylene carbonate 443.69
    cyrene 323.34
    2-ethoxyethyl acetate 544.66
    2-ethylhexyl acetate 590.67
    1,2,4-trichlorobenzene 504.39
    4-methylpyridine 591.7
    dibutyl ether 392.4
    2,6-dimethyl-4-heptanol 205.91
    DEF 608.49
    dimethyl isosorbide 771.06
    tetrachloroethylene 733.42
    eugenol 373.61
    triacetin 527.21
    span 80 397.76
    1,4-butanediol 152.44
    1,1-dichloroethane 1062.27
    2-methyl-1-pentanol 402.68
    methyl formate 214.44
    2-methyl-1-butanol 373.8
    n-decane 37.3
    butyronitrile 556.14
    3,7-dimethyl-1-octanol 277.38
    1-chlorooctane 187.95
    1-chlorotetradecane 74.5
    n-nonane 35.67
    undecane 26.84
    tert-butylcyclohexane 72.89
    cyclooctane 27.86
    cyclopentanol 277.76
    tetrahydropyran 875.33
    tert-amyl methyl ether 525.22
    2,5,8-trioxanonane 801.47
    1-hexene 310.87
    2-isopropoxyethanol 532.07
    2,2,2-trifluoroethanol 116.48
    methyl butyrate 734.15

    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