1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester

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  • Identifiers

    CAS number
    67893-02-1

    Molecular formula
    C21H34O2

    SMILES
    CC(C)C1CCC2C(=CCC3C2(CCCC3(C)C(=O)OC)C)C1

    Safety labels

  • Odor profile

    Fragrance
    Woody 84.46%
    Amber 50.23%
    Dry 47.91%
    Balsamic 43.2%
    Cedar 43.15%
    Herbal 43.02%
    Spicy 41.51%
    Vetiver 37.63%
    Green 37.33%
    Sandalwood 35.87%

     

    Flavor
    Woody 54.09%
    Herbal 40.09%
    Wood 39.65%
    Pine 35.38%
    Green 33.77%
    Herb 32.54%
    Balsam 31.61%
    Spice 30.78%
    Camphor 28.73%
    Sweet 26.87%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.8

    pKa est.
    7.48 (neutral)

    Molecular weight
    318.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    383°C

    Flash point

    • 193.97 ˚C est.

  • Synonyms

    • 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester
    • DTXSID10867388
    • RefChem:435439
    • DTXCID20815577
    • 67893-02-1
    • Methyl abiet-7-en-18-oate
    • Methyl abiet-7-en-18-oate #
    • SCHEMBL21219621
    • Dihydroabietic acid, methyl ester
    • Methyl 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylate
    • NS00013853
    • 9.beta.-Podocarp-7-en-15-oic acid, 13.beta.-isopropyl-, methyl ester
    • 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1.alpha.,4a.beta.,4b.beta.,7.beta.,10a.alpha.)]-
    • 67893-02-1

  • Applications

    1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester (CAS 67893-02-1) is primarily used as an organic-synthesis intermediate, providing a building block for pharmaceutical and agrochemical development; it may be evaluated for fragrance chemistry as an aroma-chemical intermediate; it can serve as a precursor in the synthesis of dyes and pigments; it may be employed in polymer and coating formulations as a rigid hydrophobic scaffold; and it is commonly considered in research and development of specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 133.04
    methanol 75.63
    isopropanol 140.58
    water 0.12
    ethyl acetate 211.81
    n-propanol 185.73
    acetone 179.39
    n-butanol 203.99
    acetonitrile 84.95
    DMF 243.35
    toluene 636.24
    isobutanol 153.53
    1,4-dioxane 467.52
    methyl acetate 128.52
    THF 603.33
    2-butanone 191.53
    n-pentanol 85.74
    sec-butanol 94.34
    n-hexane 10.01
    ethylene glycol 8.01
    NMP 196.6
    cyclohexane 55.86
    DMSO 62.58
    n-butyl acetate 175.0
    n-octanol 41.68
    chloroform 689.22
    n-propyl acetate 113.28
    acetic acid 72.68
    dichloromethane 461.21
    cyclohexanone 396.66
    propylene glycol 16.61
    isopropyl acetate 198.14
    DMAc 199.92
    2-ethoxyethanol 109.54
    isopentanol 186.2
    n-heptane 7.46
    ethyl formate 76.02
    1,2-dichloroethane 314.81
    n-hexanol 139.58
    2-methoxyethanol 181.67
    isobutyl acetate 104.73
    tetrachloromethane 97.37
    n-pentyl acetate 140.13
    transcutol 480.95
    n-heptanol 72.51
    ethylbenzene 135.56
    MIBK 183.58
    2-propoxyethanol 261.88
    tert-butanol 129.25
    MTBE 165.94
    2-butoxyethanol 152.98
    propionic acid 72.94
    o-xylene 232.72
    formic acid 18.75
    diethyl ether 263.13
    m-xylene 327.99
    p-xylene 154.75
    chlorobenzene 340.88
    dimethyl carbonate 79.81
    n-octane 3.05
    formamide 33.72
    cyclopentanone 350.29
    2-pentanone 232.93
    anisole 201.43
    cyclopentyl methyl ether 325.64
    gamma-butyrolactone 264.48
    1-methoxy-2-propanol 191.94
    pyridine 484.53
    3-pentanone 177.68
    furfural 267.2
    n-dodecane 2.38
    diethylene glycol 109.88
    diisopropyl ether 83.46
    tert-amyl alcohol 81.52
    acetylacetone 224.22
    n-hexadecane 3.01
    acetophenone 171.61
    methyl propionate 159.24
    isopentyl acetate 199.34
    trichloroethylene 582.73
    n-nonanol 44.76
    cyclohexanol 186.99
    benzyl alcohol 159.21
    2-ethylhexanol 76.11
    isooctanol 65.31
    dipropyl ether 89.34
    1,2-dichlorobenzene 277.32
    ethyl lactate 51.8
    propylene carbonate 147.66
    n-methylformamide 83.47
    2-pentanol 115.01
    n-pentane 20.61
    1-propoxy-2-propanol 179.05
    1-methoxy-2-propyl acetate 245.57
    2-(2-methoxypropoxy) propanol 117.51
    mesitylene 165.55
    ε-caprolactone 303.38
    p-cymene 75.22
    epichlorohydrin 400.21
    1,1,1-trichloroethane 289.13
    2-aminoethanol 35.71
    morpholine-4-carbaldehyde 295.6
    sulfolane 193.09
    2,2,4-trimethylpentane 11.04
    2-methyltetrahydrofuran 306.85
    n-hexyl acetate 145.46
    isooctane 11.53
    2-(2-butoxyethoxy)ethanol 174.78
    sec-butyl acetate 107.34
    tert-butyl acetate 195.7
    decalin 20.04
    glycerin 29.88
    diglyme 329.03
    acrylic acid 57.76
    isopropyl myristate 52.62
    n-butyric acid 163.83
    acetyl acetate 142.76
    di(2-ethylhexyl) phthalate 68.83
    ethyl propionate 110.15
    nitromethane 102.41
    1,2-diethoxyethane 190.16
    benzonitrile 207.62
    trioctyl phosphate 43.3
    1-bromopropane 224.85
    gamma-valerolactone 474.39
    n-decanol 29.6
    triethyl phosphate 61.46
    4-methyl-2-pentanol 90.77
    propionitrile 157.48
    vinylene carbonate 167.23
    1,1,2-trichlorotrifluoroethane 185.26
    DMS 133.93
    cumene 81.86
    2-octanol 40.44
    2-hexanone 109.13
    octyl acetate 62.64
    limonene 82.17
    1,2-dimethoxyethane 216.59
    ethyl orthosilicate 66.68
    tributyl phosphate 47.75
    diacetone alcohol 156.18
    N,N-dimethylaniline 128.19
    acrylonitrile 143.46
    aniline 343.09
    1,3-propanediol 100.98
    bromobenzene 387.53
    dibromomethane 325.64
    1,1,2,2-tetrachloroethane 453.98
    2-methyl-cyclohexyl acetate 109.57
    tetrabutyl urea 59.05
    diisobutyl methanol 54.62
    2-phenylethanol 194.31
    styrene 166.17
    dioctyl adipate 78.32
    dimethyl sulfate 88.15
    ethyl butyrate 113.21
    methyl lactate 62.99
    butyl lactate 102.87
    diethyl carbonate 73.94
    propanediol butyl ether 96.53
    triethyl orthoformate 97.37
    p-tert-butyltoluene 73.25
    methyl 4-tert-butylbenzoate 157.99
    morpholine 495.13
    tert-butylamine 96.89
    n-dodecanol 20.76
    dimethoxymethane 258.42
    ethylene carbonate 149.28
    cyrene 116.51
    2-ethoxyethyl acetate 219.09
    2-ethylhexyl acetate 150.24
    1,2,4-trichlorobenzene 296.59
    4-methylpyridine 515.54
    dibutyl ether 51.8
    2,6-dimethyl-4-heptanol 54.62
    DEF 192.16
    dimethyl isosorbide 222.58
    tetrachloroethylene 295.62
    eugenol 144.98
    triacetin 144.62
    span 80 102.7
    1,4-butanediol 28.61
    1,1-dichloroethane 298.96
    2-methyl-1-pentanol 91.42
    methyl formate 56.03
    2-methyl-1-butanol 149.23
    n-decane 4.97
    butyronitrile 172.49
    3,7-dimethyl-1-octanol 55.94
    1-chlorooctane 33.38
    1-chlorotetradecane 10.9
    n-nonane 4.01
    undecane 3.3
    tert-butylcyclohexane 15.11
    cyclooctane 17.6
    cyclopentanol 131.92
    tetrahydropyran 530.79
    tert-amyl methyl ether 101.02
    2,5,8-trioxanonane 183.99
    1-hexene 43.91
    2-isopropoxyethanol 96.96
    2,2,2-trifluoroethanol 32.85
    methyl butyrate 123.22

    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