Deoxylapachol

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  • Identifiers

    CAS number
    3568-90-9

    Molecular formula
    C15H14O2

    SMILES
    CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 58.79%
    Herbal 52.4%
    Spicy 49.11%
    Mint 45.24%
    Fruity 42.3%
    Floral 35.21%
    Green 33.06%
    Woody 32.97%
    Tobacco 29.94%
    Warm 29.88%

     

    Flavor
    Bitter 66.64%
    Lovage 21.49%
    Basil 20.45%
    Nitrile 19.1%
    Cedarleaf 18.83%
    Oriental 18.65%
    Leaves 18.44%
    Heather 18.23%
    Outdoor 18.22%
    Genet 18.16%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.83 (neutral)

    Molecular weight
    226.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    367°C

    Flash point

    • 161.64 ˚C est.

  • Synonyms

    • Deoxylapachol
    • 3568-90-9
    • 2-(3-methylbut-2-enyl)naphthalene-1,4-dione
    • 1,4-Naphthalenedione, 2-(3-methyl-2-butenyl)-
    • M5RT9GV702
    • NSC-123507
    • DTXSID40189186
    • RefChem:131961
    • DTXCID70111677
    • 2-(3-Methylbut-2-en-1-yl)naphthalene-1,4-dione
    • CHEBI:28192
    • 2-(3-methylbut-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione
    • 1,4-Naphthoquinone, 2-(3-methyl-2-butenyl)-
    • 2-Deoxylapachol
    • prenylnaphthoquinone
    • DESOXYLAPACHOL
    • 2-Demethylmenaquinone
    • 2-demethylmenaquinones
    • NSC 123507
    • a 2-demethylmenaquinone
    • UNII-M5RT9GV702
    • CHEMBL32570
    • 2-(3-METHYL-2-BUTENYL)-1,4-NAPHTHOQUINONE
    • CHEBI:4414
    • orb1297398
    • SCHEMBL2682330
    • DAA56890
    • HY-N3733
    • MFCD04112893
    • NSC123507
    • AKOS032948786
    • EBC-616504
    • DA-62776
    • MS-23280
    • CS-0024127
    • E72228
    • Q27106375
    • 1,4-NAPHTHALENEDIONE, 2-(3-METHYL-2-BUTEN-1-YL)-
    • 3568-90-9

  • Applications

    Deoxylapachol (CAS 3568-90-9) is primarily used as an organic-synthesis intermediate for the preparation of naphthoquinone derivatives, supporting pharmaceutical and agrochemical R&D; it can serve as a precursor for dye and pigment production applicable to coatings, inks, and polymer formulations; it is regarded as a redox-active building block for organic electronic materials and electrochemical sensors used in materials research; in addition, it may be employed as a research reagent or analytical reference in chemical analysis workflows.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 40.7
    methanol 36.37
    isopropanol 25.69
    water 0.03
    ethyl acetate 239.32
    n-propanol 46.07
    acetone 282.88
    n-butanol 46.17
    acetonitrile 210.39
    DMF 1079.61
    toluene 264.59
    isobutanol 36.27
    1,4-dioxane 222.9
    methyl acetate 315.81
    THF 419.02
    2-butanone 387.33
    n-pentanol 38.01
    sec-butanol 40.44
    n-hexane 4.98
    ethylene glycol 10.65
    NMP 693.51
    cyclohexane 6.31
    DMSO 249.44
    n-butyl acetate 167.13
    n-octanol 20.87
    chloroform 838.99
    n-propyl acetate 162.71
    acetic acid 79.91
    dichloromethane 859.94
    cyclohexanone 415.22
    propylene glycol 18.4
    isopropyl acetate 155.44
    DMAc 909.97
    2-ethoxyethanol 96.78
    isopentanol 59.69
    n-heptane 2.67
    ethyl formate 105.12
    1,2-dichloroethane 648.5
    n-hexanol 50.14
    2-methoxyethanol 151.22
    isobutyl acetate 103.18
    tetrachloromethane 42.6
    n-pentyl acetate 85.44
    transcutol 551.87
    n-heptanol 26.12
    ethylbenzene 119.13
    MIBK 155.08
    2-propoxyethanol 138.72
    tert-butanol 51.03
    MTBE 101.06
    2-butoxyethanol 76.42
    propionic acid 84.7
    o-xylene 119.64
    formic acid 25.48
    diethyl ether 122.82
    m-xylene 127.49
    p-xylene 133.29
    chlorobenzene 277.89
    dimethyl carbonate 191.91
    n-octane 1.6
    formamide 99.43
    cyclopentanone 639.05
    2-pentanone 250.61
    anisole 265.68
    cyclopentyl methyl ether 209.17
    gamma-butyrolactone 542.43
    1-methoxy-2-propanol 125.1
    pyridine 528.71
    3-pentanone 264.68
    furfural 450.27
    n-dodecane 1.5
    diethylene glycol 87.81
    diisopropyl ether 39.86
    tert-amyl alcohol 57.81
    acetylacetone 320.13
    n-hexadecane 1.91
    acetophenone 260.41
    methyl propionate 285.13
    isopentyl acetate 158.39
    trichloroethylene 1427.78
    n-nonanol 22.07
    cyclohexanol 56.45
    benzyl alcohol 149.62
    2-ethylhexanol 43.52
    isooctanol 26.66
    dipropyl ether 55.84
    1,2-dichlorobenzene 267.31
    ethyl lactate 76.58
    propylene carbonate 268.14
    n-methylformamide 250.49
    2-pentanol 37.21
    n-pentane 2.78
    1-propoxy-2-propanol 94.07
    1-methoxy-2-propyl acetate 191.75
    2-(2-methoxypropoxy) propanol 120.12
    mesitylene 62.1
    ε-caprolactone 310.69
    p-cymene 41.41
    epichlorohydrin 782.88
    1,1,1-trichloroethane 404.01
    2-aminoethanol 28.46
    morpholine-4-carbaldehyde 510.88
    sulfolane 525.35
    2,2,4-trimethylpentane 4.45
    2-methyltetrahydrofuran 271.45
    n-hexyl acetate 117.63
    isooctane 3.38
    2-(2-butoxyethoxy)ethanol 144.87
    sec-butyl acetate 125.4
    tert-butyl acetate 170.83
    decalin 10.68
    glycerin 35.55
    diglyme 335.39
    acrylic acid 103.32
    isopropyl myristate 45.96
    n-butyric acid 116.21
    acetyl acetate 163.32
    di(2-ethylhexyl) phthalate 52.68
    ethyl propionate 163.0
    nitromethane 393.58
    1,2-diethoxyethane 160.59
    benzonitrile 235.69
    trioctyl phosphate 30.03
    1-bromopropane 203.46
    gamma-valerolactone 557.07
    n-decanol 16.52
    triethyl phosphate 65.2
    4-methyl-2-pentanol 34.41
    propionitrile 169.47
    vinylene carbonate 259.79
    1,1,2-trichlorotrifluoroethane 328.08
    DMS 208.12
    cumene 61.27
    2-octanol 19.0
    2-hexanone 179.99
    octyl acetate 55.35
    limonene 49.02
    1,2-dimethoxyethane 235.1
    ethyl orthosilicate 57.64
    tributyl phosphate 45.72
    diacetone alcohol 173.31
    N,N-dimethylaniline 150.94
    acrylonitrile 302.42
    aniline 222.4
    1,3-propanediol 43.62
    bromobenzene 328.65
    dibromomethane 465.66
    1,1,2,2-tetrachloroethane 879.82
    2-methyl-cyclohexyl acetate 97.08
    tetrabutyl urea 61.36
    diisobutyl methanol 29.75
    2-phenylethanol 123.57
    styrene 168.55
    dioctyl adipate 76.97
    dimethyl sulfate 293.81
    ethyl butyrate 112.14
    methyl lactate 113.21
    butyl lactate 73.78
    diethyl carbonate 86.19
    propanediol butyl ether 69.18
    triethyl orthoformate 73.34
    p-tert-butyltoluene 41.05
    methyl 4-tert-butylbenzoate 129.13
    morpholine 304.7
    tert-butylamine 30.34
    n-dodecanol 12.88
    dimethoxymethane 320.19
    ethylene carbonate 187.6
    cyrene 135.51
    2-ethoxyethyl acetate 161.04
    2-ethylhexyl acetate 127.25
    1,2,4-trichlorobenzene 339.57
    4-methylpyridine 593.25
    dibutyl ether 50.34
    2,6-dimethyl-4-heptanol 29.75
    DEF 384.53
    dimethyl isosorbide 244.45
    tetrachloroethylene 430.56
    eugenol 126.03
    triacetin 146.35
    span 80 76.69
    1,4-butanediol 18.93
    1,1-dichloroethane 443.1
    2-methyl-1-pentanol 57.3
    methyl formate 179.64
    2-methyl-1-butanol 57.27
    n-decane 2.39
    butyronitrile 118.05
    3,7-dimethyl-1-octanol 32.93
    1-chlorooctane 22.29
    1-chlorotetradecane 9.55
    n-nonane 2.0
    undecane 1.83
    tert-butylcyclohexane 9.48
    cyclooctane 2.55
    cyclopentanol 62.26
    tetrahydropyran 211.28
    tert-amyl methyl ether 99.46
    2,5,8-trioxanonane 211.38
    1-hexene 37.36
    2-isopropoxyethanol 84.31
    2,2,2-trifluoroethanol 51.99
    methyl butyrate 208.65

    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