7-Methyl-4,4a,5,6-tetrahydro-2(3H)-naphthalenone

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  • Identifiers

    CAS number
    34545-88-5

    Molecular formula
    C11H14O

    SMILES
    CC1=CC2=CC(=O)CCC2CC1

  • Odor profile

    Fragrance
    Fruity 85.11%
    Mint 40.87%
    Tobacco 35.96%
    Sweet 35.74%
    Coconut 35.42%
    Woody 35.22%
    Spicy 31.86%
    Berry 31.02%
    Coumarinic 31.0%
    Caramellic 28.17%

     

    Flavor
    Fatty 31.24%
    Minty 30.11%
    Spice 26.93%
    Mint 23.1%
    Basil 21.5%
    Maple syrup 21.32%
    Tonka 21.31%
    Herbal 21.24%
    Lovage 21.1%
    Phenolic 20.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    8.4 (weak base)

    Molecular weight
    162.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Melting point expt.

    • 36.00 to 37.00 °C. @ 760.00 mm Hg

    Boiling point

    • 305.00 to 306.00 °C. @ 760.00 mm Hg

    Flash point

    • 103.14 ˚C est.

    Solubility expt.

    • Soluble in ether, fat; Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 34545-88-5
    • coconut naphthalenone
    • FEMA No. 3715
    • 7-Methyl-4,4a,5,6-tetrahydro-2(3H)-naphthalenone
    • KUMARONE
    • 4TIV4S045F
    • 2(3H)-Naphthalenone, 4,4A,5,6-tetrahydro-7-methyl-
    • EINECS 252-079-8
    • NSC-75764
    • 7-Methyl-4,4a,5,6-tetrahydro-2(3H)-naphalenone
    • 4,4a,5,6-Tetrahydro-7-methylnaphthalene-2(3H)-one
    • 7-METHYL-4,4A-5,6-TETRAHYDRO-2(3H)NAPHTHALENONE
    • 4,4A,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone
    • 7-methyl-4,4a,5,6-tetrahydronaphthalen-2(3H)-one
    • NSC 75764
    • 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone
    • (+/-)-7-METHYL-4,4A,5,6-TETRAHYDRO-2(3H)-NAPHTHALENONE
    • 7-METHYL-4,4A,5,6-TETRAHYDRO-2(3H)-NAPHTHALENONE [FHFI]
    • 7-METHYL-4,4A,5,6-TETRAHYDRO-2(3H)-NAPHTHALENONE, (+/-)-
    • 7-methyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
    • UNII-4TIV4S045F
    • NSC75764
    • 7-methyl-2,3,4,4a,5,6-hexahydronaphthalen-2-one
    • SCHEMBL3504457
    • FEMA 3715
    • DTXSID90865721
    • CHEBI:197274
    • AKOS006293101
    • NS00054974
    • Q27260477
    • 7-Methyl-4,4a,5,6-tetrahydro-2(3H)-naphthalenone #
    • 252-079-8

  • Applications

    7-Methyl-4,4a,5,6-tetrahydro-2(3H)-naphthalenone (CAS 34545-88-5) is an organic intermediate with potential use across several industries. In perfumery and cosmetics it may serve as a fragrance intermediate or core scaffold for aroma compounds; in pharmaceuticals it is considered as a synthetic building block; in polymer and plastics chemistry it can be used as a precursor for specialty materials; and in coatings and inks formulations it may participate as a component for plastics and formulation additives. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 115.35
    methanol 67.0
    isopropanol 108.35
    water 0.22
    ethyl acetate 305.59
    n-propanol 113.28
    acetone 382.98
    n-butanol 109.57
    acetonitrile 323.26
    DMF 502.02
    toluene 288.26
    isobutanol 86.12
    1,4-dioxane 659.28
    methyl acetate 314.86
    THF 644.83
    2-butanone 338.78
    n-pentanol 58.59
    sec-butanol 79.04
    n-hexane 10.01
    ethylene glycol 21.71
    NMP 356.78
    cyclohexane 41.21
    DMSO 320.71
    n-butyl acetate 229.18
    n-octanol 62.41
    chloroform 1042.34
    n-propyl acetate 144.68
    acetic acid 113.07
    dichloromethane 1031.83
    cyclohexanone 509.33
    propylene glycol 31.82
    isopropyl acetate 155.05
    DMAc 291.02
    2-ethoxyethanol 84.67
    isopentanol 93.9
    n-heptane 18.66
    ethyl formate 180.07
    1,2-dichloroethane 533.24
    n-hexanol 120.82
    2-methoxyethanol 172.6
    isobutyl acetate 93.08
    tetrachloromethane 97.07
    n-pentyl acetate 116.15
    transcutol 679.71
    n-heptanol 54.54
    ethylbenzene 101.01
    MIBK 137.7
    2-propoxyethanol 186.88
    tert-butanol 123.45
    MTBE 124.99
    2-butoxyethanol 104.51
    propionic acid 116.84
    o-xylene 139.48
    formic acid 25.12
    diethyl ether 185.2
    m-xylene 162.84
    p-xylene 125.6
    chlorobenzene 306.1
    dimethyl carbonate 113.94
    n-octane 8.61
    formamide 66.56
    cyclopentanone 592.51
    2-pentanone 258.48
    anisole 205.99
    cyclopentyl methyl ether 240.61
    gamma-butyrolactone 556.12
    1-methoxy-2-propanol 148.5
    pyridine 532.22
    3-pentanone 205.01
    furfural 438.33
    n-dodecane 9.44
    diethylene glycol 124.28
    diisopropyl ether 53.83
    tert-amyl alcohol 78.55
    acetylacetone 292.8
    n-hexadecane 11.39
    acetophenone 180.8
    methyl propionate 231.58
    isopentyl acetate 182.0
    trichloroethylene 1048.5
    n-nonanol 59.23
    cyclohexanol 128.84
    benzyl alcohol 126.73
    2-ethylhexanol 79.36
    isooctanol 48.4
    dipropyl ether 121.03
    1,2-dichlorobenzene 250.58
    ethyl lactate 64.92
    propylene carbonate 276.24
    n-methylformamide 176.92
    2-pentanol 67.0
    n-pentane 13.7
    1-propoxy-2-propanol 140.57
    1-methoxy-2-propyl acetate 213.69
    2-(2-methoxypropoxy) propanol 152.77
    mesitylene 90.78
    ε-caprolactone 348.58
    p-cymene 75.48
    epichlorohydrin 663.13
    1,1,1-trichloroethane 430.11
    2-aminoethanol 44.83
    morpholine-4-carbaldehyde 407.14
    sulfolane 417.36
    2,2,4-trimethylpentane 8.69
    2-methyltetrahydrofuran 399.06
    n-hexyl acetate 174.85
    isooctane 9.24
    2-(2-butoxyethoxy)ethanol 206.06
    sec-butyl acetate 99.31
    tert-butyl acetate 152.61
    decalin 21.65
    glycerin 45.7
    diglyme 371.84
    acrylic acid 102.39
    isopropyl myristate 79.8
    n-butyric acid 173.67
    acetyl acetate 176.87
    di(2-ethylhexyl) phthalate 81.67
    ethyl propionate 140.13
    nitromethane 341.58
    1,2-diethoxyethane 251.39
    benzonitrile 264.46
    trioctyl phosphate 54.74
    1-bromopropane 255.73
    gamma-valerolactone 600.73
    n-decanol 48.52
    triethyl phosphate 76.58
    4-methyl-2-pentanol 49.3
    propionitrile 236.14
    vinylene carbonate 282.2
    1,1,2-trichlorotrifluoroethane 235.0
    DMS 188.7
    cumene 68.15
    2-octanol 39.8
    2-hexanone 138.86
    octyl acetate 96.97
    limonene 102.64
    1,2-dimethoxyethane 243.21
    ethyl orthosilicate 68.15
    tributyl phosphate 75.15
    diacetone alcohol 147.88
    N,N-dimethylaniline 121.17
    acrylonitrile 290.72
    aniline 206.19
    1,3-propanediol 80.43
    bromobenzene 347.47
    dibromomethane 607.34
    1,1,2,2-tetrachloroethane 605.81
    2-methyl-cyclohexyl acetate 122.8
    tetrabutyl urea 89.68
    diisobutyl methanol 57.7
    2-phenylethanol 147.2
    styrene 135.83
    dioctyl adipate 118.21
    dimethyl sulfate 146.67
    ethyl butyrate 155.32
    methyl lactate 78.69
    butyl lactate 91.06
    diethyl carbonate 115.92
    propanediol butyl ether 101.97
    triethyl orthoformate 96.59
    p-tert-butyltoluene 70.25
    methyl 4-tert-butylbenzoate 150.72
    morpholine 547.32
    tert-butylamine 78.63
    n-dodecanol 40.08
    dimethoxymethane 279.53
    ethylene carbonate 224.39
    cyrene 133.63
    2-ethoxyethyl acetate 203.41
    2-ethylhexyl acetate 144.57
    1,2,4-trichlorobenzene 284.26
    4-methylpyridine 453.86
    dibutyl ether 103.28
    2,6-dimethyl-4-heptanol 57.7
    DEF 235.81
    dimethyl isosorbide 286.3
    tetrachloroethylene 328.28
    eugenol 133.93
    triacetin 192.65
    span 80 129.4
    1,4-butanediol 27.46
    1,1-dichloroethane 507.69
    2-methyl-1-pentanol 63.38
    methyl formate 164.08
    2-methyl-1-butanol 79.11
    n-decane 13.87
    butyronitrile 220.32
    3,7-dimethyl-1-octanol 72.26
    1-chlorooctane 58.25
    1-chlorotetradecane 28.74
    n-nonane 12.63
    undecane 11.34
    tert-butylcyclohexane 18.0
    cyclooctane 14.27
    cyclopentanol 130.79
    tetrahydropyran 476.4
    tert-amyl methyl ether 83.55
    2,5,8-trioxanonane 268.72
    1-hexene 49.83
    2-isopropoxyethanol 75.64
    2,2,2-trifluoroethanol 49.99
    methyl butyrate 165.49

    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