Nelumol A

Overview IFRA Request a quote

  • Identifiers

    CAS number
    77836-86-3

    Molecular formula
    C21H30O4

    SMILES
    CC(=CCC/C(=C/COC1=C(C=C(C=C1OC)/C=C/CO)OC)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 79.13%
    Sweet 58.48%
    Spicy 46.64%
    Rose 45.1%
    Balsamic 44.27%
    Fruity 40.48%
    Fresh 38.29%
    Powdery 37.56%
    Woody 33.33%
    Waxy 28.9%

     

    Flavor
    Floral 40.66%
    Bitter 35.35%
    Spicy 30.73%
    Herbal 30.11%
    Sweet 29.93%
    Balsam 28.18%
    Green 27.61%
    Rose 27.01%
    Flower 25.69%
    Waxy 24.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    9.31 (weak base)

    Molecular weight
    346.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    514°C

    Flash point

    • 181.76 ˚C est.

  • Synonyms

    • Nelumol A
    • 77836-86-3
    • (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dimethoxyphenyl]prop-2-en-1-ol
    • O-Geranylsinapyl alcohol
    • 2-Propen-1-ol,3-[4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-3,5-dimethoxyphenyl]-, (2E)-
    • O-Geranylsinapylalkohol
    • (E,E)-3-(4-((3,7-Dimethyl-2,6-octadienyl)oxy)-3,5-dimethoxyphenyl)-2-propen-1-ol
    • MLS000877029
    • CHEMBL464449
    • MEGxp0_001031
    • orb1682041
    • ACon1_002398
    • HMS2270P09
    • HY-N3209
    • AKOS032948433
    • FS-9409
    • NCGC00169883-01
    • DA-56091
    • SMR000440673
    • CS-0023587
    • BRD-K62483360-001-01-0
    • 2-Propen-1-ol, 3-(4-((3,7-dimethyl-2,6-octadienyl)oxy)-3,5-dimethoxyphenyl)-, (E,E)-
    • 77836-86-3

  • Applications

    Nelumol A may function as a specialty aroma compound in perfumery and personal care products, serving as an odorant in fragrance formulations. It may be used in cosmetic preparations as a fragrance ingredient and in cleaning formulations to impart or stabilize a given odor profile. In industrial contexts, it can be evaluated as a synthetic intermediate or building block for organic synthesis used in research-scale production. It is also of interest as a potential starting material or additive in pharmaceutical or agrochemical development workflows, where it is typically used under controlled formulation and regulatory constraints. In some formulations, it may act as a solvent or co-solvent under appropriate conditions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 262.93
    methanol 169.25
    isopropanol 198.25
    water 0.12
    ethyl acetate 534.41
    n-propanol 269.8
    acetone 591.52
    n-butanol 242.99
    acetonitrile 258.47
    DMF 275.51
    toluene 183.98
    isobutanol 184.47
    1,4-dioxane 558.74
    methyl acetate 409.27
    THF 871.12
    2-butanone 455.8
    n-pentanol 182.82
    sec-butanol 260.29
    n-hexane 19.73
    ethylene glycol 34.72
    NMP 270.97
    cyclohexane 74.65
    DMSO 737.1
    n-butyl acetate 185.62
    n-octanol 63.28
    chloroform 1281.57
    n-propyl acetate 224.0
    acetic acid 397.12
    dichloromethane 1204.99
    cyclohexanone 538.64
    propylene glycol 103.37
    isopropyl acetate 228.05
    DMAc 390.27
    2-ethoxyethanol 347.46
    isopentanol 185.62
    n-heptane 14.92
    ethyl formate 211.8
    1,2-dichloroethane 846.65
    n-hexanol 149.0
    2-methoxyethanol 433.35
    isobutyl acetate 137.26
    tetrachloromethane 173.9
    n-pentyl acetate 141.2
    transcutol 629.08
    n-heptanol 84.08
    ethylbenzene 84.09
    MIBK 171.35
    2-propoxyethanol 254.04
    tert-butanol 265.1
    MTBE 277.13
    2-butoxyethanol 186.87
    propionic acid 241.88
    o-xylene 103.01
    formic acid 76.95
    diethyl ether 352.26
    m-xylene 100.58
    p-xylene 103.26
    chlorobenzene 271.3
    dimethyl carbonate 142.56
    n-octane 8.77
    formamide 141.13
    cyclopentanone 570.36
    2-pentanone 370.93
    anisole 170.32
    cyclopentyl methyl ether 326.6
    gamma-butyrolactone 506.53
    1-methoxy-2-propanol 318.64
    pyridine 427.74
    3-pentanone 277.73
    furfural 368.39
    n-dodecane 6.52
    diethylene glycol 163.91
    diisopropyl ether 74.91
    tert-amyl alcohol 264.69
    acetylacetone 363.39
    n-hexadecane 7.46
    acetophenone 178.34
    methyl propionate 343.05
    isopentyl acetate 160.95
    trichloroethylene 1247.93
    n-nonanol 64.99
    cyclohexanol 306.65
    benzyl alcohol 173.46
    2-ethylhexanol 94.03
    isooctanol 72.84
    dipropyl ether 106.0
    1,2-dichlorobenzene 220.43
    ethyl lactate 121.26
    propylene carbonate 270.75
    n-methylformamide 154.72
    2-pentanol 176.59
    n-pentane 21.38
    1-propoxy-2-propanol 173.23
    1-methoxy-2-propyl acetate 197.84
    2-(2-methoxypropoxy) propanol 155.27
    mesitylene 61.16
    ε-caprolactone 395.52
    p-cymene 49.39
    epichlorohydrin 861.13
    1,1,1-trichloroethane 705.9
    2-aminoethanol 97.87
    morpholine-4-carbaldehyde 305.16
    sulfolane 518.5
    2,2,4-trimethylpentane 19.81
    2-methyltetrahydrofuran 509.45
    n-hexyl acetate 155.96
    isooctane 10.67
    2-(2-butoxyethoxy)ethanol 219.6
    sec-butyl acetate 156.07
    tert-butyl acetate 211.34
    decalin 25.6
    glycerin 118.62
    diglyme 408.47
    acrylic acid 190.47
    isopropyl myristate 63.48
    n-butyric acid 354.78
    acetyl acetate 296.23
    di(2-ethylhexyl) phthalate 69.75
    ethyl propionate 199.03
    nitromethane 580.19
    1,2-diethoxyethane 214.72
    benzonitrile 166.73
    trioctyl phosphate 51.96
    1-bromopropane 401.31
    gamma-valerolactone 564.12
    n-decanol 47.41
    triethyl phosphate 92.28
    4-methyl-2-pentanol 85.88
    propionitrile 205.78
    vinylene carbonate 225.39
    1,1,2-trichlorotrifluoroethane 516.37
    DMS 164.19
    cumene 54.35
    2-octanol 55.96
    2-hexanone 212.61
    octyl acetate 87.55
    limonene 74.04
    1,2-dimethoxyethane 410.72
    ethyl orthosilicate 90.32
    tributyl phosphate 62.67
    diacetone alcohol 234.09
    N,N-dimethylaniline 100.91
    acrylonitrile 222.75
    aniline 236.26
    1,3-propanediol 195.09
    bromobenzene 290.15
    dibromomethane 808.19
    1,1,2,2-tetrachloroethane 1068.97
    2-methyl-cyclohexyl acetate 133.41
    tetrabutyl urea 76.44
    diisobutyl methanol 53.43
    2-phenylethanol 148.67
    styrene 104.22
    dioctyl adipate 110.88
    dimethyl sulfate 193.77
    ethyl butyrate 156.23
    methyl lactate 155.85
    butyl lactate 113.62
    diethyl carbonate 121.9
    propanediol butyl ether 143.84
    triethyl orthoformate 122.33
    p-tert-butyltoluene 47.14
    methyl 4-tert-butylbenzoate 141.09
    morpholine 678.77
    tert-butylamine 133.01
    n-dodecanol 36.23
    dimethoxymethane 315.7
    ethylene carbonate 215.75
    cyrene 162.01
    2-ethoxyethyl acetate 215.64
    2-ethylhexyl acetate 129.44
    1,2,4-trichlorobenzene 264.51
    4-methylpyridine 330.63
    dibutyl ether 88.06
    2,6-dimethyl-4-heptanol 53.43
    DEF 271.81
    dimethyl isosorbide 236.29
    tetrachloroethylene 578.78
    eugenol 136.51
    triacetin 179.26
    span 80 135.78
    1,4-butanediol 87.62
    1,1-dichloroethane 731.85
    2-methyl-1-pentanol 167.16
    methyl formate 150.11
    2-methyl-1-butanol 202.87
    n-decane 11.62
    butyronitrile 209.25
    3,7-dimethyl-1-octanol 67.41
    1-chlorooctane 55.19
    1-chlorotetradecane 21.59
    n-nonane 10.79
    undecane 8.31
    tert-butylcyclohexane 19.78
    cyclooctane 20.04
    cyclopentanol 257.05
    tetrahydropyran 697.31
    tert-amyl methyl ether 191.03
    2,5,8-trioxanonane 267.02
    1-hexene 73.73
    2-isopropoxyethanol 231.91
    2,2,2-trifluoroethanol 136.01
    methyl butyrate 240.86

    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