Dodecanoic acid, 2-octyl-

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  • Identifiers

    CAS number
    40596-46-1

    Molecular formula
    C20H40O2

    SMILES
    CCCCCCCCCCC(CCCCCCCC)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Waxy 71.11%
    Fatty 61.83%
    Oily 47.8%
    Woody 29.48%
    Citrus 28.36%
    Odorless 28.33%
    Milky 25.92%
    Dairy 25.36%
    Creamy 24.35%
    Meaty 23.41%

     

    Flavor
    Fatty 45.45%
    Waxy 43.77%
    Mild 38.67%
    Bland 35.12%
    Faint 32.21%
    Odorless 30.09%
    Fat 30.06%
    Oily 27.52%
    Slightly waxy 25.27%
    Bay oil 23.37%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.6

    pKa est.
    6.78 (neutral)

    Molecular weight
    312.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    385°C

    Flash point

    • 182.3 ˚C est.

  • Synonyms

    • 2-Octyldodecanoic acid
    • Dodecanoic acid, 2-octyl-
    • 2-Octyllauric acid
    • EINECS 254-992-7
    • DTXSID60885810
    • RefChem:135446
    • DTXCID101025171
    • 254-992-7
    • KUIYXYIWGVFQPD-UHFFFAOYSA-N
    • 40596-46-1
    • 2-Octyldodecanoic acid #
    • 2-octyl-1-dodecanoic acid
    • SCHEMBL246712
    • NS00059195
    • 40596-46-1

  • Applications

    Dodecanoic acid, 2-octyl-, CAS 40596-46-1 is primarily used as a fatty-acid derivative in chemical synthesis, serving as a building block for branched fatty acid esters that are used in fragrance and cosmetic formulations; it is also employed as a lubricant additive and plasticizer in polymer and coatings applications to impart lubricity and flexibility; it can function as a precursor for surfactants and detergents in cleaning products; and it is used as a specialty ester component in coatings and inks for performance and compatibility.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 243.46
    methanol 173.81
    isopropanol 362.07
    water 0.02
    ethyl acetate 786.9
    n-propanol 319.1
    acetone 519.89
    n-butanol 359.15
    acetonitrile 147.52
    DMF 974.14
    toluene 283.49
    isobutanol 336.18
    1,4-dioxane 645.3
    methyl acetate 438.1
    THF 2103.82
    2-butanone 738.64
    n-pentanol 255.77
    sec-butanol 394.45
    n-hexane 141.71
    ethylene glycol 9.56
    NMP 1729.76
    cyclohexane 440.83
    DMSO 967.89
    n-butyl acetate 1087.94
    n-octanol 251.97
    chloroform 1140.37
    n-propyl acetate 965.98
    acetic acid 174.19
    dichloromethane 1206.37
    cyclohexanone 2043.17
    propylene glycol 48.66
    isopropyl acetate 845.83
    DMAc 1307.72
    2-ethoxyethanol 412.33
    isopentanol 477.01
    n-heptane 108.73
    ethyl formate 301.15
    1,2-dichloroethane 1165.52
    n-hexanol 287.23
    2-methoxyethanol 470.83
    isobutyl acetate 667.13
    tetrachloromethane 359.03
    n-pentyl acetate 1209.6
    transcutol 1899.54
    n-heptanol 256.93
    ethylbenzene 216.08
    MIBK 796.39
    2-propoxyethanol 539.86
    tert-butanol 627.25
    MTBE 953.89
    2-butoxyethanol 590.96
    propionic acid 276.49
    o-xylene 266.07
    formic acid 28.9
    diethyl ether 658.46
    m-xylene 248.18
    p-xylene 329.32
    chlorobenzene 505.07
    dimethyl carbonate 160.38
    n-octane 50.87
    formamide 79.25
    cyclopentanone 1952.88
    2-pentanone 861.06
    anisole 433.32
    cyclopentyl methyl ether 1210.78
    gamma-butyrolactone 1565.61
    1-methoxy-2-propanol 608.37
    pyridine 769.96
    3-pentanone 667.4
    furfural 918.79
    n-dodecane 24.5
    diethylene glycol 168.39
    diisopropyl ether 362.22
    tert-amyl alcohol 611.24
    acetylacetone 883.62
    n-hexadecane 30.95
    acetophenone 541.56
    methyl propionate 559.81
    isopentyl acetate 1127.91
    trichloroethylene 1694.0
    n-nonanol 245.93
    cyclohexanol 666.3
    benzyl alcohol 256.4
    2-ethylhexanol 317.28
    isooctanol 293.42
    dipropyl ether 679.37
    1,2-dichlorobenzene 606.94
    ethyl lactate 270.61
    propylene carbonate 906.49
    n-methylformamide 275.76
    2-pentanol 374.71
    n-pentane 91.93
    1-propoxy-2-propanol 657.51
    1-methoxy-2-propyl acetate 877.32
    2-(2-methoxypropoxy) propanol 423.35
    mesitylene 215.86
    ε-caprolactone 1639.03
    p-cymene 192.59
    epichlorohydrin 1573.52
    1,1,1-trichloroethane 1228.67
    2-aminoethanol 62.68
    morpholine-4-carbaldehyde 1122.37
    sulfolane 2586.34
    2,2,4-trimethylpentane 84.85
    2-methyltetrahydrofuran 1575.42
    n-hexyl acetate 1015.43
    isooctane 60.68
    2-(2-butoxyethoxy)ethanol 642.54
    sec-butyl acetate 823.66
    tert-butyl acetate 1158.83
    decalin 140.33
    glycerin 66.25
    diglyme 1383.37
    acrylic acid 146.87
    isopropyl myristate 342.21
    n-butyric acid 720.67
    acetyl acetate 396.73
    di(2-ethylhexyl) phthalate 227.18
    ethyl propionate 778.57
    nitromethane 452.66
    1,2-diethoxyethane 1048.41
    benzonitrile 358.5
    trioctyl phosphate 193.65
    1-bromopropane 751.85
    gamma-valerolactone 2099.75
    n-decanol 160.0
    triethyl phosphate 345.95
    4-methyl-2-pentanol 294.55
    propionitrile 260.78
    vinylene carbonate 568.54
    1,1,2-trichlorotrifluoroethane 810.22
    DMS 484.67
    cumene 172.63
    2-octanol 267.09
    2-hexanone 785.4
    octyl acetate 399.19
    limonene 399.4
    1,2-dimethoxyethane 1021.41
    ethyl orthosilicate 354.65
    tributyl phosphate 263.05
    diacetone alcohol 883.92
    N,N-dimethylaniline 340.31
    acrylonitrile 226.09
    aniline 303.69
    1,3-propanediol 178.8
    bromobenzene 595.45
    dibromomethane 852.06
    1,1,2,2-tetrachloroethane 1735.99
    2-methyl-cyclohexyl acetate 680.54
    tetrabutyl urea 394.62
    diisobutyl methanol 256.41
    2-phenylethanol 281.31
    styrene 254.45
    dioctyl adipate 482.03
    dimethyl sulfate 403.55
    ethyl butyrate 877.44
    methyl lactate 214.48
    butyl lactate 626.98
    diethyl carbonate 413.08
    propanediol butyl ether 412.38
    triethyl orthoformate 645.99
    p-tert-butyltoluene 193.55
    methyl 4-tert-butylbenzoate 617.53
    morpholine 1098.47
    tert-butylamine 453.67
    n-dodecanol 110.89
    dimethoxymethane 568.39
    ethylene carbonate 580.36
    cyrene 412.3
    2-ethoxyethyl acetate 1031.21
    2-ethylhexyl acetate 936.07
    1,2,4-trichlorobenzene 681.69
    4-methylpyridine 838.27
    dibutyl ether 707.5
    2,6-dimethyl-4-heptanol 256.41
    DEF 1149.78
    dimethyl isosorbide 992.71
    tetrachloroethylene 1041.96
    eugenol 429.45
    triacetin 778.82
    span 80 444.4
    1,4-butanediol 66.54
    1,1-dichloroethane 967.5
    2-methyl-1-pentanol 324.82
    methyl formate 156.63
    2-methyl-1-butanol 399.86
    n-decane 62.29
    butyronitrile 382.62
    3,7-dimethyl-1-octanol 306.45
    1-chlorooctane 319.98
    1-chlorotetradecane 91.33
    n-nonane 62.45
    undecane 36.03
    tert-butylcyclohexane 112.41
    cyclooctane 104.47
    cyclopentanol 626.73
    tetrahydropyran 1421.56
    tert-amyl methyl ether 761.94
    2,5,8-trioxanonane 719.94
    1-hexene 329.98
    2-isopropoxyethanol 417.64
    2,2,2-trifluoroethanol 85.21
    methyl butyrate 1089.21

    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