Roemerine

Overview IFRA Request a quote

  • Identifiers

    CAS number
    548-08-3

    Molecular formula
    C18H17NO2

    SMILES
    CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3

    Safety labels

  • Odor profile

    Fragrance
    Animal 41.3%
    Odorless 30.5%
    Floral 27.94%
    Sweet 26.7%
    Phenolic 24.56%
    Musk 23.44%
    Powdery 21.08%
    Spicy 19.72%
    Honey 17.64%
    Burnt 17.55%

     

    Flavor
    Bitter 94.17%
    Animal 20.31%
    Cedarleaf 19.04%
    Very strong 18.89%
    Indole 18.73%
    Cereal 18.52%
    Alkaline 18.48%
    Sweet-like 18.3%
    Rotten 17.38%
    Nitrile 17.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    6.94 (neutral)

    Molecular weight
    279.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    506°C

    Flash point

    • 206.67 ˚C est.

  • Synonyms

    • Roemerine
    • DTXSID701031685
    • RefChem:930860
    • DTXCID301516700
    • 548-08-3
    • (-)-roemerine
    • Remerin
    • Remerine (alkaloid)
    • Roemerin
    • l-Roemerine
    • (-)-Aporheine
    • (R)-7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinoline
    • (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
    • Aporheine
    • CHEMBL602275
    • romerine
    • CCRIS 3809
    • Roemerine-HBr
    • (-)-roemarine
    • 6a-beta-Aporphine, 1,2-(methylenedioxy)-
    • CHEMBL483825
    • orb1684257
    • SCHEMBL17906539
    • SCHEMBL30047645
    • 7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline #
    • CHEBI:187105
    • NP156
    • BDBM50306886
    • NSC785164
    • AKOS040760679
    • EBC-611382
    • NSC-785164
    • Roemerine (N-Methylanonaine, Remerine)
    • (7aR)-7-Methyl-6,7,7a,8-tetrahydro-5H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline
    • 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-7-methyl-, (7aR)-
    • NCGC00163613-01
    • DA-57506
    • MS-23964
    • XR165784
    • HY-121793
    • CS-0083311
    • NS00094129
    • E88931
    • AJ-292/21168035
    • (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),14(19),15,17-hexaene
    • 548-08-3

  • Applications

    Roemerine (CAS 548-08-3) is an isoquinoline alkaloid primarily encountered in research and development contexts. In industrial chemistry, it is mainly regarded as an intermediate or building block for synthetic routes to related isoquinoline alkaloids. It is often used as a lead compound for pharmacological screening and structure-activity relationship (SAR) studies in pharmaceutical R&D. In analytical and natural product chemistry, roemerine serves as a reference material and standard for isolation, characterization, and method development (e.g., LC/GC analyses) of alkaloids from plant sources. It is also targeted for isolation and supply in phytochemical investigations and academic SAR studies. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.13
    methanol 10.93
    isopropanol 5.85
    water 0.1
    ethyl acetate 16.53
    n-propanol 9.1
    acetone 25.49
    n-butanol 10.31
    acetonitrile 8.31
    DMF 61.61
    toluene 12.09
    isobutanol 8.01
    1,4-dioxane 41.07
    methyl acetate 19.1
    THF 41.64
    2-butanone 24.3
    n-pentanol 9.15
    sec-butanol 3.51
    n-hexane 0.13
    ethylene glycol 10.65
    NMP 37.8
    cyclohexane 0.8
    DMSO 41.64
    n-butyl acetate 22.95
    n-octanol 6.6
    chloroform 119.21
    n-propyl acetate 22.25
    acetic acid 26.12
    dichloromethane 104.71
    cyclohexanone 58.88
    propylene glycol 3.88
    isopropyl acetate 15.89
    DMAc 57.8
    2-ethoxyethanol 28.77
    isopentanol 13.81
    n-heptane 0.42
    ethyl formate 31.74
    1,2-dichloroethane 59.64
    n-hexanol 12.64
    2-methoxyethanol 43.8
    isobutyl acetate 23.67
    tetrachloromethane 12.59
    n-pentyl acetate 22.42
    transcutol 63.19
    n-heptanol 11.78
    ethylbenzene 7.03
    MIBK 18.53
    2-propoxyethanol 43.54
    tert-butanol 7.01
    MTBE 3.36
    2-butoxyethanol 34.75
    propionic acid 15.8
    o-xylene 9.75
    formic acid 16.65
    diethyl ether 4.87
    m-xylene 10.37
    p-xylene 11.77
    chlorobenzene 30.04
    dimethyl carbonate 23.79
    n-octane 0.35
    formamide 27.18
    cyclopentanone 59.64
    2-pentanone 20.42
    anisole 16.61
    cyclopentyl methyl ether 14.1
    gamma-butyrolactone 61.15
    1-methoxy-2-propanol 22.88
    pyridine 56.71
    3-pentanone 15.55
    furfural 92.53
    n-dodecane 0.53
    diethylene glycol 51.37
    diisopropyl ether 2.6
    tert-amyl alcohol 3.94
    acetylacetone 32.17
    n-hexadecane 0.64
    acetophenone 29.68
    methyl propionate 18.02
    isopentyl acetate 26.32
    trichloroethylene 141.16
    n-nonanol 7.95
    cyclohexanol 10.51
    benzyl alcohol 28.81
    2-ethylhexanol 10.64
    isooctanol 11.34
    dipropyl ether 6.06
    1,2-dichlorobenzene 35.09
    ethyl lactate 17.9
    propylene carbonate 42.62
    n-methylformamide 32.09
    2-pentanol 4.15
    n-pentane 0.2
    1-propoxy-2-propanol 22.63
    1-methoxy-2-propyl acetate 32.05
    2-(2-methoxypropoxy) propanol 27.54
    mesitylene 6.67
    ε-caprolactone 43.03
    p-cymene 8.85
    epichlorohydrin 87.22
    1,1,1-trichloroethane 33.5
    2-aminoethanol 11.13
    morpholine-4-carbaldehyde 67.61
    sulfolane 63.72
    2,2,4-trimethylpentane 0.25
    2-methyltetrahydrofuran 16.32
    n-hexyl acetate 19.47
    isooctane 0.31
    2-(2-butoxyethoxy)ethanol 34.98
    sec-butyl acetate 15.36
    tert-butyl acetate 16.0
    decalin 0.85
    glycerin 17.15
    diglyme 66.36
    acrylic acid 23.74
    isopropyl myristate 10.57
    n-butyric acid 27.22
    acetyl acetate 20.4
    di(2-ethylhexyl) phthalate 17.93
    ethyl propionate 16.46
    nitromethane 45.44
    1,2-diethoxyethane 20.91
    benzonitrile 38.01
    trioctyl phosphate 12.31
    1-bromopropane 12.23
    gamma-valerolactone 96.82
    n-decanol 6.32
    triethyl phosphate 17.17
    4-methyl-2-pentanol 6.14
    propionitrile 14.15
    vinylene carbonate 59.13
    1,1,2-trichlorotrifluoroethane 86.5
    DMS 26.01
    cumene 6.52
    2-octanol 5.75
    2-hexanone 19.1
    octyl acetate 13.0
    limonene 8.18
    1,2-dimethoxyethane 43.92
    ethyl orthosilicate 15.72
    tributyl phosphate 13.69
    diacetone alcohol 22.31
    N,N-dimethylaniline 12.88
    acrylonitrile 26.45
    aniline 22.22
    1,3-propanediol 20.78
    bromobenzene 29.01
    dibromomethane 45.59
    1,1,2,2-tetrachloroethane 92.67
    2-methyl-cyclohexyl acetate 24.45
    tetrabutyl urea 17.75
    diisobutyl methanol 6.63
    2-phenylethanol 33.8
    styrene 8.36
    dioctyl adipate 18.01
    dimethyl sulfate 35.24
    ethyl butyrate 18.73
    methyl lactate 19.02
    butyl lactate 22.95
    diethyl carbonate 19.59
    propanediol butyl ether 19.01
    triethyl orthoformate 18.13
    p-tert-butyltoluene 7.13
    methyl 4-tert-butylbenzoate 28.67
    morpholine 38.26
    tert-butylamine 3.05
    n-dodecanol 5.1
    dimethoxymethane 40.15
    ethylene carbonate 46.77
    cyrene 37.69
    2-ethoxyethyl acetate 35.65
    2-ethylhexyl acetate 21.33
    1,2,4-trichlorobenzene 42.5
    4-methylpyridine 42.0
    dibutyl ether 6.25
    2,6-dimethyl-4-heptanol 6.63
    DEF 25.76
    dimethyl isosorbide 46.69
    tetrachloroethylene 74.38
    eugenol 34.35
    triacetin 26.56
    span 80 20.43
    1,4-butanediol 10.0
    1,1-dichloroethane 28.61
    2-methyl-1-pentanol 10.7
    methyl formate 36.54
    2-methyl-1-butanol 8.5
    n-decane 0.7
    butyronitrile 14.57
    3,7-dimethyl-1-octanol 8.08
    1-chlorooctane 3.76
    1-chlorotetradecane 2.24
    n-nonane 0.47
    undecane 0.59
    tert-butylcyclohexane 0.64
    cyclooctane 0.37
    cyclopentanol 9.98
    tetrahydropyran 20.58
    tert-amyl methyl ether 3.3
    2,5,8-trioxanonane 49.39
    1-hexene 1.07
    2-isopropoxyethanol 21.01
    2,2,2-trifluoroethanol 19.29
    methyl butyrate 24.25

    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