(4-((2E)-3,7-Dimethyl-2,6-octadien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl)methyl hexadecanoate

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  • Identifiers

    CAS number
    157207-54-0

    Molecular formula
    C35H56O5

    SMILES
    CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CCC=C(C)C)OC

    Safety labels

  • Odor profile

    Fragrance
    Floral 61.13%
    Waxy 51.73%
    Balsamic 38.58%
    Sweet 35.61%
    Oily 32.85%
    Rose 31.83%
    Odorless 29.62%
    Fresh 29.47%
    Fatty 29.11%
    Fruity 27.77%

     

    Flavor
    Herbal 35.48%
    Bland 27.46%
    Mild 27.02%
    Woody 26.81%
    Warm 23.93%
    Balsam 23.91%
    Faint 22.52%
    Oily 22.22%
    Waxy 21.39%
    Diterpene 20.51%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    12.4

    pKa est.
    8.36 (weak base)

    Molecular weight
    556.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    747°C

    Flash point

    • 224.0 ˚C est.

  • Synonyms

    • Hericene A
    • 157207-54-0
    • D9KLK3KU6Y
    • DTXSID701116225
    • {4-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-2-FORMYL-3-HYDROXY-5-METHOXYPHENYL}METHYL HEXADECANOATE
    • (4-((2E)-3,7-Dimethyl-2,6-octadien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl)methyl hexadecanoate
    • (4-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl)methyl hexadecanoate
    • [4-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
    • RefChem:1050360
    • DTXCID501547802
    • (4-((2E)-3,7-dimethylocta-2,6-dienyl)-2-formyl-3-hydroxy-5-methoxyphenyl)methyl hexadecanoate
    • orb2893449
    • SCHEMBL28701957
    • SCHEMBL29683372
    • CHEBI:172742
    • [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-ormyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
    • Hexadecanoic acid, [4-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl este
    • 157207-54-0

  • Applications

    Chemical name: (4-((2E)-3,7-Dimethyl-2,6-octadien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl)methyl hexadecanoate, CAS number: 157207-54-0, is used as a fragrance ingredient and odorant in perfumery and may function as a fragrance fixative; its lipophilic hexadecyl ester moiety makes it suitable as a fragrance carrier and emollient in cosmetic and personal care formulations; it is also applicable to household products such as air fresheners and cleaners to impart and sustain scent; it may be evaluated as an odorant additive in coatings, inks, and specialty polymers; and it can serve as an intermediate in fragrance synthesis and related industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.34
    methanol 22.13
    isopropanol 26.46
    water 0.06
    ethyl acetate 185.39
    n-propanol 41.22
    acetone 159.86
    n-butanol 37.01
    acetonitrile 40.74
    DMF 186.65
    toluene 77.51
    isobutanol 31.16
    1,4-dioxane 134.82
    methyl acetate 151.78
    THF 397.0
    2-butanone 195.46
    n-pentanol 36.63
    sec-butanol 47.66
    n-hexane 6.33
    ethylene glycol 2.23
    NMP 487.52
    cyclohexane 13.32
    DMSO 217.24
    n-butyl acetate 77.45
    n-octanol 17.92
    chloroform 579.85
    n-propyl acetate 112.35
    acetic acid 144.86
    dichloromethane 566.92
    cyclohexanone 345.44
    propylene glycol 7.79
    isopropyl acetate 112.49
    DMAc 552.75
    2-ethoxyethanol 71.88
    isopentanol 33.99
    n-heptane 3.29
    ethyl formate 72.65
    1,2-dichloroethane 325.18
    n-hexanol 23.24
    2-methoxyethanol 63.74
    isobutyl acetate 62.5
    tetrachloromethane 97.57
    n-pentyl acetate 100.83
    transcutol 204.94
    n-heptanol 21.67
    ethylbenzene 39.27
    MIBK 81.09
    2-propoxyethanol 66.18
    tert-butanol 37.61
    MTBE 73.57
    2-butoxyethanol 68.42
    propionic acid 92.84
    o-xylene 54.18
    formic acid 22.56
    diethyl ether 72.28
    m-xylene 39.63
    p-xylene 52.0
    chlorobenzene 140.82
    dimethyl carbonate 93.34
    n-octane 1.91
    formamide 43.65
    cyclopentanone 403.54
    2-pentanone 158.19
    anisole 83.2
    cyclopentyl methyl ether 156.63
    gamma-butyrolactone 420.83
    1-methoxy-2-propanol 72.98
    pyridine 196.27
    3-pentanone 161.68
    furfural 222.29
    n-dodecane 1.2
    diethylene glycol 21.61
    diisopropyl ether 20.82
    tert-amyl alcohol 56.92
    acetylacetone 212.49
    n-hexadecane 1.45
    acetophenone 115.42
    methyl propionate 172.71
    isopentyl acetate 74.27
    trichloroethylene 710.9
    n-nonanol 20.35
    cyclohexanol 66.37
    benzyl alcohol 59.93
    2-ethylhexanol 20.01
    isooctanol 21.59
    dipropyl ether 38.12
    1,2-dichlorobenzene 155.75
    ethyl lactate 49.97
    propylene carbonate 217.51
    n-methylformamide 73.22
    2-pentanol 32.64
    n-pentane 4.96
    1-propoxy-2-propanol 56.85
    1-methoxy-2-propyl acetate 106.72
    2-(2-methoxypropoxy) propanol 65.64
    mesitylene 21.54
    ε-caprolactone 313.4
    p-cymene 17.18
    epichlorohydrin 461.79
    1,1,1-trichloroethane 373.47
    2-aminoethanol 10.57
    morpholine-4-carbaldehyde 239.43
    sulfolane 538.86
    2,2,4-trimethylpentane 5.19
    2-methyltetrahydrofuran 239.49
    n-hexyl acetate 89.76
    isooctane 2.07
    2-(2-butoxyethoxy)ethanol 78.33
    sec-butyl acetate 85.8
    tert-butyl acetate 118.55
    decalin 8.16
    glycerin 12.24
    diglyme 182.08
    acrylic acid 79.49
    isopropyl myristate 26.28
    n-butyric acid 145.7
    acetyl acetate 138.41
    di(2-ethylhexyl) phthalate 33.61
    ethyl propionate 118.18
    nitromethane 264.0
    1,2-diethoxyethane 82.79
    benzonitrile 61.4
    trioctyl phosphate 22.21
    1-bromopropane 149.16
    gamma-valerolactone 426.97
    n-decanol 12.52
    triethyl phosphate 51.03
    4-methyl-2-pentanol 18.88
    propionitrile 49.77
    vinylene carbonate 180.64
    1,1,2-trichlorotrifluoroethane 282.73
    DMS 94.37
    cumene 23.64
    2-octanol 17.12
    2-hexanone 108.26
    octyl acetate 38.6
    limonene 28.25
    1,2-dimethoxyethane 133.91
    ethyl orthosilicate 47.25
    tributyl phosphate 31.01
    diacetone alcohol 102.56
    N,N-dimethylaniline 57.68
    acrylonitrile 60.38
    aniline 81.56
    1,3-propanediol 20.52
    bromobenzene 159.4
    dibromomethane 310.3
    1,1,2,2-tetrachloroethane 603.65
    2-methyl-cyclohexyl acetate 68.55
    tetrabutyl urea 44.11
    diisobutyl methanol 13.12
    2-phenylethanol 41.12
    styrene 48.56
    dioctyl adipate 52.57
    dimethyl sulfate 195.04
    ethyl butyrate 77.53
    methyl lactate 65.04
    butyl lactate 71.25
    diethyl carbonate 53.41
    propanediol butyl ether 38.87
    triethyl orthoformate 61.05
    p-tert-butyltoluene 16.2
    methyl 4-tert-butylbenzoate 99.01
    morpholine 180.99
    tert-butylamine 20.46
    n-dodecanol 8.31
    dimethoxymethane 137.18
    ethylene carbonate 158.02
    cyrene 94.7
    2-ethoxyethyl acetate 154.97
    2-ethylhexyl acetate 62.5
    1,2,4-trichlorobenzene 205.77
    4-methylpyridine 175.58
    dibutyl ether 31.78
    2,6-dimethyl-4-heptanol 13.12
    DEF 199.84
    dimethyl isosorbide 143.82
    tetrachloroethylene 329.49
    eugenol 75.2
    triacetin 132.8
    span 80 57.93
    1,4-butanediol 11.1
    1,1-dichloroethane 286.82
    2-methyl-1-pentanol 41.37
    methyl formate 62.54
    2-methyl-1-butanol 42.27
    n-decane 2.84
    butyronitrile 48.8
    3,7-dimethyl-1-octanol 19.62
    1-chlorooctane 19.01
    1-chlorotetradecane 5.56
    n-nonane 2.41
    undecane 1.71
    tert-butylcyclohexane 5.83
    cyclooctane 4.25
    cyclopentanol 77.18
    tetrahydropyran 191.26
    tert-amyl methyl ether 77.87
    2,5,8-trioxanonane 103.3
    1-hexene 26.39
    2-isopropoxyethanol 60.2
    2,2,2-trifluoroethanol 68.85
    methyl butyrate 150.3

    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