Methyl behenate

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  • Identifiers

    CAS number
    929-77-1

    Molecular formula
    C23H46O2

    SMILES
    CCCCCCCCCCCCCCCCCCCCCC(=O)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Waxy 80.89%
    Fatty 67.61%
    Oily 53.48%
    Odorless 30.28%
    Sweet 26.71%
    Creamy 25.88%
    Dairy 20.22%
    Clean 17.37%
    Soapy 16.47%
    Milky 16.4%

    Scent© AI

  • Properties

    XLogP3-AA
    11.2

    pKa est.
    8.05 (weak base)

    Molecular weight
    354.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 54 °C

    Boiling point

    • 224-225 °C @ 15 MM HG

    Flash point est.
    184.42 ˚C

    Solubility expt.

    • INSOL IN WATER; SOL IN ALCOHOL, ETHER

  • Synonyms

    • Methyl behenate
    • Methyl docosanoate
    • 929-77-1
    • Docosanoic acid, methyl ester
    • Behenic acid methyl ester
    • Docosanoic acid methyl ester
    • BEHENIC ACID, METHYL ESTER
    • HSDB 2724
    • EINECS 213-207-8
    • NSC 158426
    • AI3-36456
    • 04KBO9R771
    • MFCD00009347
    • NSC-158426
    • Docosanoic acid-methyl ester
    • DTXSID6029206
    • DOCOSANOIC ACID,METHYL ESTER
    • BEHENIC ACID METHYL ESTER [MI]
    • BEHENIC ACID, METHYL ESTER [HSDB]
    • Kemester 9022
    • UNII-04KBO9R771
    • Behenic Methyl Ester
    • C22 FAME
    • SCHEMBL24669
    • n-Docosanoic acid methyl ester
    • METHYL BEHENATE [INCI]
    • DTXCID709206
    • CHEBI:143586
    • AAA92977
    • Methyl behenate, analytical standard
    • NSC158426
    • AKOS015851589
    • CS-W009798
    • HY-W009082
    • Docosanoic acid methyl ester (FAME MIX)
    • DB-057352
    • B1241
    • B1748
    • Methyl behenate, >=98.5% (capillary GC)
    • NS00013851
    • D88853
    • Q27247655
    • C444918B-ABDE-4650-8507-DA7E3AAC54EB
    • 213-207-8

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.41
    methanol 6.46
    isopropanol 6.44
    water 0.02
    ethyl acetate 102.81
    n-propanol 8.75
    acetone 45.0
    n-butanol 11.89
    acetonitrile 18.57
    DMF 94.55
    toluene 40.81
    isobutanol 11.75
    1,4-dioxane 117.3
    methyl acetate 58.19
    THF 325.86
    2-butanone 78.92
    n-pentanol 13.71
    sec-butanol 14.73
    n-hexane 11.81
    ethylene glycol 0.74
    NMP 402.09
    cyclohexane 80.41
    DMSO 122.81
    n-butyl acetate 144.35
    n-octanol 35.02
    chloroform 433.64
    n-propyl acetate 159.91
    acetic acid 24.42
    dichloromethane 442.34
    cyclohexanone 380.2
    propylene glycol 2.42
    isopropyl acetate 124.72
    DMAc 237.05
    2-ethoxyethanol 42.11
    isopentanol 23.1
    n-heptane 17.16
    ethyl formate 40.99
    1,2-dichloroethane 253.23
    n-hexanol 15.76
    2-methoxyethanol 33.66
    isobutyl acetate 110.43
    tetrachloromethane 114.4
    n-pentyl acetate 281.18
    transcutol 392.91
    n-heptanol 27.67
    ethylbenzene 41.26
    MIBK 119.71
    2-propoxyethanol 46.22
    tert-butanol 25.87
    MTBE 76.36
    2-butoxyethanol 85.45
    propionic acid 27.08
    o-xylene 50.18
    formic acid 4.57
    diethyl ether 46.75
    m-xylene 39.3
    p-xylene 67.48
    chlorobenzene 106.77
    dimethyl carbonate 27.38
    n-octane 9.84
    formamide 11.37
    cyclopentanone 340.62
    2-pentanone 96.43
    anisole 99.63
    cyclopentyl methyl ether 194.66
    gamma-butyrolactone 319.44
    1-methoxy-2-propanol 45.15
    pyridine 136.52
    3-pentanone 93.66
    furfural 236.0
    n-dodecane 4.97
    diethylene glycol 14.86
    diisopropyl ether 39.46
    tert-amyl alcohol 41.82
    acetylacetone 164.73
    n-hexadecane 6.39
    acetophenone 149.02
    methyl propionate 70.83
    isopentyl acetate 160.88
    trichloroethylene 491.62
    n-nonanol 38.98
    cyclohexanol 60.0
    benzyl alcohol 41.01
    2-ethylhexanol 32.74
    isooctanol 35.85
    dipropyl ether 99.98
    1,2-dichlorobenzene 174.01
    ethyl lactate 50.79
    propylene carbonate 198.72
    n-methylformamide 26.28
    2-pentanol 14.96
    n-pentane 6.55
    1-propoxy-2-propanol 70.8
    1-methoxy-2-propyl acetate 150.33
    2-(2-methoxypropoxy) propanol 107.19
    mesitylene 39.89
    ε-caprolactone 337.53
    p-cymene 45.13
    epichlorohydrin 334.38
    1,1,1-trichloroethane 362.95
    2-aminoethanol 3.28
    morpholine-4-carbaldehyde 232.33
    sulfolane 644.95
    2,2,4-trimethylpentane 12.12
    2-methyltetrahydrofuran 248.01
    n-hexyl acetate 225.76
    isooctane 6.75
    2-(2-butoxyethoxy)ethanol 130.55
    sec-butyl acetate 140.19
    tert-butyl acetate 219.24
    decalin 29.0
    glycerin 6.08
    diglyme 384.56
    acrylic acid 20.33
    isopropyl myristate 75.88
    n-butyric acid 71.27
    acetyl acetate 92.22
    di(2-ethylhexyl) phthalate 54.04
    ethyl propionate 141.56
    nitromethane 84.38
    1,2-diethoxyethane 198.2
    benzonitrile 68.95
    trioctyl phosphate 39.6
    1-bromopropane 121.88
    gamma-valerolactone 455.02
    n-decanol 23.55
    triethyl phosphate 119.14
    4-methyl-2-pentanol 18.3
    propionitrile 25.39
    vinylene carbonate 142.08
    1,1,2-trichlorotrifluoroethane 219.82
    DMS 107.5
    cumene 35.84
    2-octanol 33.25
    2-hexanone 123.51
    octyl acetate 85.43
    limonene 88.3
    1,2-dimethoxyethane 197.59
    ethyl orthosilicate 119.29
    tributyl phosphate 59.16
    diacetone alcohol 137.42
    N,N-dimethylaniline 79.99
    acrylonitrile 27.58
    aniline 38.36
    1,3-propanediol 7.99
    bromobenzene 145.92
    dibromomethane 255.94
    1,1,2,2-tetrachloroethane 532.73
    2-methyl-cyclohexyl acetate 177.45
    tetrabutyl urea 102.26
    diisobutyl methanol 37.58
    2-phenylethanol 40.34
    styrene 47.73
    dioctyl adipate 138.69
    dimethyl sulfate 91.41
    ethyl butyrate 196.07
    methyl lactate 29.94
    butyl lactate 129.36
    diethyl carbonate 107.52
    propanediol butyl ether 59.65
    triethyl orthoformate 179.99
    p-tert-butyltoluene 43.65
    methyl 4-tert-butylbenzoate 197.0
    morpholine 138.75
    tert-butylamine 20.87
    n-dodecanol 16.62
    dimethoxymethane 63.36
    ethylene carbonate 129.26
    cyrene 126.89
    2-ethoxyethyl acetate 242.1
    2-ethylhexyl acetate 151.9
    1,2,4-trichlorobenzene 207.53
    4-methylpyridine 134.29
    dibutyl ether 141.62
    2,6-dimethyl-4-heptanol 37.58
    DEF 163.07
    dimethyl isosorbide 321.54
    tetrachloroethylene 309.91
    eugenol 129.75
    triacetin 268.62
    span 80 100.82
    1,4-butanediol 4.47
    1,1-dichloroethane 187.07
    2-methyl-1-pentanol 25.78
    methyl formate 21.42
    2-methyl-1-butanol 21.08
    n-decane 13.2
    butyronitrile 34.38
    3,7-dimethyl-1-octanol 45.85
    1-chlorooctane 66.64
    1-chlorotetradecane 18.24
    n-nonane 13.02
    undecane 7.41
    tert-butylcyclohexane 19.98
    cyclooctane 20.16
    cyclopentanol 54.93
    tetrahydropyran 180.86
    tert-amyl methyl ether 92.42
    2,5,8-trioxanonane 209.51
    1-hexene 25.57
    2-isopropoxyethanol 46.29
    2,2,2-trifluoroethanol 19.37
    methyl butyrate 208.11

    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

Botanical

Name CAS Botanical Proportion
Wiedemannia orientalis Wiedemannia orientalis Fisch. et Mey., fam. Lamiaceae (Labiatae) 0.69%