(+)-Pentazocine

Overview IFRA Request a quote

  • Identifiers

    CAS number
    7361-76-4

    Molecular formula
    C19H27NO

    SMILES
    C[C@@H]1[C@@H]2CC3=C([C@]1(CCN2CC=C(C)C)C)C=C(C=C3)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Animal 34.03%
    Spicy 30.44%
    Woody 26.23%
    Fresh 26.08%
    Odorless 23.98%
    Sweet 22.52%
    Phenolic 21.92%
    Citrus 21.86%
    Herbal 21.51%
    Leathery 20.86%

     

    Flavor
    Bitter 46.87%
    Woody 34.84%
    Herbal 29.13%
    Wood 28.42%
    Herb 22.85%
    Cedarleaf 21.53%
    Sandalwood 21.14%
    Spice 20.95%
    Oriental 20.17%
    Low 20.06%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    9.95 (weak base)

    Molecular weight
    285.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    449°C

    Flash point

    • 186.75 ˚C est.

  • Synonyms

    • (+)-Pentazocine
    • d-Pentazocine
    • (+)-cis-Pentazocine
    • Pentazocine, D-
    • Pentazocine, (+)-
    • (+)-alpha-Pentazocine
    • 7361-76-4
    • UNII-A2G9VU2P2J
    • A2G9VU2P2J
    • Pentazocine 2S,6S,11S-form [MI]
    • CHEMBL60542
    • 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-buten-1-yl)-, (2S,6S,11S)-
    • (+)-.ALPHA.-PENTAZOCINE
    • (+)-[3H]-Pentazocine
    • [3H]-(+)-Pentazocine
    • CHEMBL2311194
    • (2S,6S,11S)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol
    • (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo(7.3.1.02,7)trideca-2(7),3,5-trien-4-ol
    • (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
    • (+)-pen-tazocine
    • (+)-Pentazocine, solid
    • SCHEMBL4461209
    • DTXSID90870517
    • (2R,6R,11R)-6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol
    • (6R,11S)-6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol
    • 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol
    • BDBM50035131
    • BDBM50423875
    • PDSP2_001657
    • PENTAZOCINE 2S,6S,11S-FORM
    • (-)-Pentazocine, >=98% (HPLC)
    • Q27273533
    • (+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol
    • (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-4-ol
    • (2R,6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol
    • (2S,3R,6S,11S)-6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol
    • (2S,6S,11S)-6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol
    • 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-ethano-benzo[d]azocin-8-ol(+)-pentazocine
    • 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol ((+)-Pentazocine)
    • 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol anion
    • 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol((+)pentazocine)
    • 635-312-1

  • Applications

    (+)-Pentazocine (CAS 7361-76-4) has been used as an active pharmaceutical ingredient in analgesic formulations within the pharmaceutical sector. In medicinal chemistry and drug development, it serves as a synthetic intermediate or reference scaffold for benzomorphan opioids and related analogues. In pharmacology research, it is used in opioid receptor binding and activity studies and as a basis for enantioselectivity investigations. In analytical chemistry and quality control, it can function as a reference standard for method development and assay validation of opioid APIs.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 109.42
    methanol 89.57
    isopropanol 104.31
    water 0.28
    ethyl acetate 131.8
    n-propanol 133.16
    acetone 105.34
    n-butanol 120.78
    acetonitrile 33.69
    DMF 166.58
    toluene 97.17
    isobutanol 90.99
    1,4-dioxane 286.04
    methyl acetate 105.5
    THF 226.81
    2-butanone 128.86
    n-pentanol 57.8
    sec-butanol 53.24
    n-hexane 1.83
    ethylene glycol 16.18
    NMP 42.21
    cyclohexane 9.58
    DMSO 77.16
    n-butyl acetate 120.08
    n-octanol 35.49
    chloroform 383.26
    n-propyl acetate 75.08
    acetic acid 45.43
    dichloromethane 230.91
    cyclohexanone 155.71
    propylene glycol 23.67
    isopropyl acetate 84.48
    DMAc 152.27
    2-ethoxyethanol 128.04
    isopentanol 95.88
    n-heptane 3.72
    ethyl formate 78.89
    1,2-dichloroethane 136.9
    n-hexanol 103.54
    2-methoxyethanol 207.4
    isobutyl acetate 73.54
    tetrachloromethane 40.78
    n-pentyl acetate 82.83
    transcutol 399.59
    n-heptanol 56.81
    ethylbenzene 34.9
    MIBK 73.81
    2-propoxyethanol 231.14
    tert-butanol 86.2
    MTBE 65.21
    2-butoxyethanol 127.81
    propionic acid 54.18
    o-xylene 50.12
    formic acid 18.03
    diethyl ether 92.08
    m-xylene 64.4
    p-xylene 51.08
    chlorobenzene 87.92
    dimethyl carbonate 47.55
    n-octane 2.59
    formamide 31.93
    cyclopentanone 136.02
    2-pentanone 106.88
    anisole 70.0
    cyclopentyl methyl ether 85.49
    gamma-butyrolactone 118.49
    1-methoxy-2-propanol 146.66
    pyridine 156.25
    3-pentanone 81.45
    furfural 126.28
    n-dodecane 2.4
    diethylene glycol 146.83
    diisopropyl ether 25.46
    tert-amyl alcohol 44.66
    acetylacetone 95.17
    n-hexadecane 2.92
    acetophenone 70.58
    methyl propionate 97.06
    isopentyl acetate 119.32
    trichloroethylene 249.09
    n-nonanol 39.25
    cyclohexanol 68.23
    benzyl alcohol 71.97
    2-ethylhexanol 55.76
    isooctanol 47.17
    dipropyl ether 46.31
    1,2-dichlorobenzene 74.26
    ethyl lactate 45.05
    propylene carbonate 77.94
    n-methylformamide 71.15
    2-pentanol 52.2
    n-pentane 3.46
    1-propoxy-2-propanol 138.51
    1-methoxy-2-propyl acetate 145.8
    2-(2-methoxypropoxy) propanol 96.0
    mesitylene 34.12
    ε-caprolactone 119.41
    p-cymene 30.73
    epichlorohydrin 200.13
    1,1,1-trichloroethane 117.41
    2-aminoethanol 47.04
    morpholine-4-carbaldehyde 157.07
    sulfolane 81.77
    2,2,4-trimethylpentane 2.93
    2-methyltetrahydrofuran 99.46
    n-hexyl acetate 86.97
    isooctane 2.99
    2-(2-butoxyethoxy)ethanol 142.3
    sec-butyl acetate 59.03
    tert-butyl acetate 75.0
    decalin 4.87
    glycerin 36.67
    diglyme 240.61
    acrylic acid 39.17
    isopropyl myristate 37.51
    n-butyric acid 105.84
    acetyl acetate 68.49
    di(2-ethylhexyl) phthalate 45.35
    ethyl propionate 62.5
    nitromethane 80.78
    1,2-diethoxyethane 149.95
    benzonitrile 78.28
    trioctyl phosphate 33.85
    1-bromopropane 74.69
    gamma-valerolactone 233.81
    n-decanol 30.46
    triethyl phosphate 39.95
    4-methyl-2-pentanol 40.6
    propionitrile 67.27
    vinylene carbonate 94.58
    1,1,2-trichlorotrifluoroethane 112.1
    DMS 79.69
    cumene 27.37
    2-octanol 31.92
    2-hexanone 64.39
    octyl acetate 48.81
    limonene 32.52
    1,2-dimethoxyethane 187.68
    ethyl orthosilicate 42.04
    tributyl phosphate 39.09
    diacetone alcohol 82.68
    N,N-dimethylaniline 46.31
    acrylonitrile 70.03
    aniline 94.59
    1,3-propanediol 102.56
    bromobenzene 88.21
    dibromomethane 141.26
    1,1,2,2-tetrachloroethane 206.21
    2-methyl-cyclohexyl acetate 68.21
    tetrabutyl urea 47.39
    diisobutyl methanol 29.86
    2-phenylethanol 100.71
    styrene 37.47
    dioctyl adipate 51.62
    dimethyl sulfate 50.67
    ethyl butyrate 68.5
    methyl lactate 46.72
    butyl lactate 69.03
    diethyl carbonate 51.47
    propanediol butyl ether 85.04
    triethyl orthoformate 61.21
    p-tert-butyltoluene 29.01
    methyl 4-tert-butylbenzoate 72.01
    morpholine 282.15
    tert-butylamine 46.14
    n-dodecanol 23.15
    dimethoxymethane 186.88
    ethylene carbonate 91.13
    cyrene 72.42
    2-ethoxyethyl acetate 142.68
    2-ethylhexyl acetate 93.44
    1,2,4-trichlorobenzene 86.52
    4-methylpyridine 145.38
    dibutyl ether 38.29
    2,6-dimethyl-4-heptanol 29.86
    DEF 83.16
    dimethyl isosorbide 131.83
    tetrachloroethylene 124.04
    eugenol 80.95
    triacetin 84.73
    span 80 72.67
    1,4-butanediol 35.05
    1,1-dichloroethane 133.86
    2-methyl-1-pentanol 56.72
    methyl formate 61.63
    2-methyl-1-butanol 74.8
    n-decane 4.12
    butyronitrile 70.11
    3,7-dimethyl-1-octanol 41.97
    1-chlorooctane 20.26
    1-chlorotetradecane 9.0
    n-nonane 3.18
    undecane 3.1
    tert-butylcyclohexane 4.28
    cyclooctane 3.41
    cyclopentanol 47.93
    tetrahydropyran 216.38
    tert-amyl methyl ether 39.67
    2,5,8-trioxanonane 150.75
    1-hexene 11.06
    2-isopropoxyethanol 90.95
    2,2,2-trifluoroethanol 23.19
    methyl butyrate 74.38

    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