5-Carbethoxy-2-methyl-6,7-benzomorphan hydrochloride

Overview IFRA Request a quote

  • Identifiers

    CAS number
    30182-64-0

    Molecular formula
    C16H22ClNO2

    SMILES
    CCC(=O)OC12CCN(C(C1)CC3=CC=CC=C23)C.Cl

  • Odor profile

    Fragrance
    Animal 32.87%
    Sweet 32.86%
    Floral 32.75%
    Odorless 31.83%
    Fruity 29.75%
    Grape 27.53%
    Fresh 24.6%
    Powdery 21.24%
    Honey 21.23%
    Nutty 20.51%

     

    Flavor
    Bitter 71.61%
    Fruity 35.34%
    Floral 33.88%
    Sweet 25.98%
    Fruit 21.38%
    Orange flower 21.15%
    Orange blossom 21.05%
    Cedarleaf 20.9%
    Herbal 20.81%
    Petitgrain 20.69%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    8.03 (weak base)

    Molecular weight
    295.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    364°C

    Flash point

    • 176.23 ˚C est.

  • Synonyms

    • 30182-64-0
    • 5-Carbethoxy-2-methyl-6,7-benzomorphan hydrochloride
    • 5-Propionyloxy-2(N)-methyl-6,7-benzomorphan hydrochloride
    • DTXSID80952573
    • 2,6-Methano-3-benzazocin-6-ol, 1,2,3,4,5,6-hexahydro-3-methyl-, propionate (ester), hydrochloride
    • Propionic acid, 1,2,3,4,5,6-hexahydro-3-methyl-2,6-methano-3-benzazocin-6-yl-, hydrochloride
    • 3-Methyl-2,3,4,5-tetrahydro-2,6-methano-3-benzazocin-6(1H)-yl propanoate--hydrogen chloride (1/1)

  • Applications

    5-Carbethoxy-2-methyl-6,7-benzomorphan hydrochloride (CAS 30182-64-0) is often used as an intermediate and building block in pharmaceutical synthesis, particularly for benzomorphan opioid derivatives and related analgesic candidates. In medicinal chemistry, it supports receptor pharmacology studies and SAR exploration, serving as a valuable research reagent for lead optimization. The hydrochloride salt form facilitates handling, purification, and formulation studies in research settings and can be used to assemble chemical libraries. It may be evaluated as a synthetic precursor in the development of analgesic drug candidates, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 106.26
    methanol 186.11
    isopropanol 65.03
    water 3.23
    ethyl acetate 107.68
    n-propanol 107.57
    acetone 130.85
    n-butanol 93.93
    acetonitrile 55.23
    DMF 354.61
    toluene 82.64
    isobutanol 84.47
    1,4-dioxane 242.78
    methyl acetate 132.06
    THF 154.84
    2-butanone 158.81
    n-pentanol 62.26
    sec-butanol 52.27
    n-hexane 1.15
    ethylene glycol 70.55
    NMP 278.67
    cyclohexane 7.44
    DMSO 226.46
    n-butyl acetate 104.36
    n-octanol 23.48
    chloroform 1034.54
    n-propyl acetate 88.19
    acetic acid 224.19
    dichloromethane 745.43
    cyclohexanone 270.1
    propylene glycol 43.8
    isopropyl acetate 70.25
    DMAc 355.56
    2-ethoxyethanol 124.7
    isopentanol 86.65
    n-heptane 0.87
    ethyl formate 151.04
    1,2-dichloroethane 358.16
    n-hexanol 59.55
    2-methoxyethanol 199.22
    isobutyl acetate 82.22
    tetrachloromethane 65.34
    n-pentyl acetate 74.59
    transcutol 346.59
    n-heptanol 34.95
    ethylbenzene 36.95
    MIBK 63.29
    2-propoxyethanol 145.31
    tert-butanol 54.93
    MTBE 29.37
    2-butoxyethanol 98.36
    propionic acid 150.42
    o-xylene 54.27
    formic acid 165.37
    diethyl ether 40.96
    m-xylene 52.95
    p-xylene 55.0
    chlorobenzene 186.79
    dimethyl carbonate 73.43
    n-octane 0.73
    formamide 177.29
    cyclopentanone 238.49
    2-pentanone 88.97
    anisole 75.93
    cyclopentyl methyl ether 65.48
    gamma-butyrolactone 309.15
    1-methoxy-2-propanol 102.29
    pyridine 274.8
    3-pentanone 94.52
    furfural 367.13
    n-dodecane 1.21
    diethylene glycol 159.86
    diisopropyl ether 12.14
    tert-amyl alcohol 41.18
    acetylacetone 113.74
    n-hexadecane 1.46
    acetophenone 112.57
    methyl propionate 103.84
    isopentyl acetate 102.09
    trichloroethylene 813.71
    n-nonanol 24.49
    cyclohexanol 92.94
    benzyl alcohol 125.87
    2-ethylhexanol 37.28
    isooctanol 31.66
    dipropyl ether 18.02
    1,2-dichlorobenzene 176.92
    ethyl lactate 62.43
    propylene carbonate 202.88
    n-methylformamide 198.41
    2-pentanol 36.51
    n-pentane 1.67
    1-propoxy-2-propanol 77.57
    1-methoxy-2-propyl acetate 104.7
    2-(2-methoxypropoxy) propanol 88.98
    mesitylene 29.46
    ε-caprolactone 232.82
    p-cymene 26.12
    epichlorohydrin 338.45
    1,1,1-trichloroethane 205.8
    2-aminoethanol 91.56
    morpholine-4-carbaldehyde 298.15
    sulfolane 270.4
    2,2,4-trimethylpentane 2.09
    2-methyltetrahydrofuran 103.74
    n-hexyl acetate 77.66
    isooctane 1.43
    2-(2-butoxyethoxy)ethanol 118.29
    sec-butyl acetate 61.55
    tert-butyl acetate 59.32
    decalin 4.81
    glycerin 98.21
    diglyme 198.03
    acrylic acid 173.46
    isopropyl myristate 29.69
    n-butyric acid 183.44
    acetyl acetate 103.52
    di(2-ethylhexyl) phthalate 56.89
    ethyl propionate 65.48
    nitromethane 261.13
    1,2-diethoxyethane 82.62
    benzonitrile 157.84
    trioctyl phosphate 35.22
    1-bromopropane 103.68
    gamma-valerolactone 383.97
    n-decanol 19.14
    triethyl phosphate 48.59
    4-methyl-2-pentanol 30.1
    propionitrile 77.02
    vinylene carbonate 266.38
    1,1,2-trichlorotrifluoroethane 302.52
    DMS 106.87
    cumene 28.94
    2-octanol 19.83
    2-hexanone 75.27
    octyl acetate 41.37
    limonene 30.06
    1,2-dimethoxyethane 165.35
    ethyl orthosilicate 44.9
    tributyl phosphate 45.67
    diacetone alcohol 71.26
    N,N-dimethylaniline 54.43
    acrylonitrile 130.08
    aniline 132.56
    1,3-propanediol 127.29
    bromobenzene 177.9
    dibromomethane 388.45
    1,1,2,2-tetrachloroethane 607.89
    2-methyl-cyclohexyl acetate 67.28
    tetrabutyl urea 55.71
    diisobutyl methanol 20.02
    2-phenylethanol 104.99
    styrene 47.17
    dioctyl adipate 54.55
    dimethyl sulfate 119.63
    ethyl butyrate 62.29
    methyl lactate 75.85
    butyl lactate 75.19
    diethyl carbonate 59.3
    propanediol butyl ether 78.76
    triethyl orthoformate 53.25
    p-tert-butyltoluene 21.62
    methyl 4-tert-butylbenzoate 82.23
    morpholine 234.17
    tert-butylamine 25.51
    n-dodecanol 15.38
    dimethoxymethane 131.89
    ethylene carbonate 220.68
    cyrene 112.17
    2-ethoxyethyl acetate 123.63
    2-ethylhexyl acetate 81.45
    1,2,4-trichlorobenzene 217.08
    4-methylpyridine 229.25
    dibutyl ether 20.54
    2,6-dimethyl-4-heptanol 20.02
    DEF 129.08
    dimethyl isosorbide 136.31
    tetrachloroethylene 411.63
    eugenol 98.18
    triacetin 97.72
    span 80 73.24
    1,4-butanediol 65.22
    1,1-dichloroethane 260.74
    2-methyl-1-pentanol 72.88
    methyl formate 171.81
    2-methyl-1-butanol 81.24
    n-decane 1.6
    butyronitrile 84.09
    3,7-dimethyl-1-octanol 28.94
    1-chlorooctane 12.89
    1-chlorotetradecane 6.68
    n-nonane 1.12
    undecane 1.35
    tert-butylcyclohexane 3.29
    cyclooctane 2.01
    cyclopentanol 80.36
    tetrahydropyran 150.45
    tert-amyl methyl ether 26.29
    2,5,8-trioxanonane 140.29
    1-hexene 8.73
    2-isopropoxyethanol 85.6
    2,2,2-trifluoroethanol 124.95
    methyl butyrate 96.04

    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