(I(2)S,1S,4aR,5S,8aR)-5-Formyldecahydro-I(2),5,8a-trimethyl-2-methylene-1-naphthalenepentanal

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  • Identifiers

    CAS number
    70901-87-0

    Molecular formula
    C20H32O2

    SMILES
    C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C=O)C)CC=O

    Safety labels

  • Odor profile

    Fragrance
    Green 62.41%
    Aldehydic 54.9%
    Fresh 44.83%
    Woody 44.47%
    Citrus 42.15%
    Floral 36.93%
    Ozone 36.18%
    Fatty 33.91%
    Muguet 31.73%
    Waxy 30.26%

     

    Flavor
    Green 47.73%
    Woody 47.29%
    Herbal 47.17%
    Floral 45.07%
    Fresh 40.16%
    Sweet 39.06%
    Waxy 36.75%
    Fruity 36.44%
    Spice 31.71%
    Spicy 29.83%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    7.19 (neutral)

    Molecular weight
    304.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    395°C

    Flash point

    • 179.38 ˚C est.

  • Synonyms

    • DTXSID801124673
    • (1S,4aR,5S,8aR)-1,4a-Dimethyl-6-methylidene-5-[(3S)-3-methyl-5-oxopentyl]decahydronaphthalene-1-carbaldehyde
    • (I(2)S,1S,4aR,5S,8aR)-5-Formyldecahydro-I(2),5,8a-trimethyl-2-methylene-1-naphthalenepentanal
    • 70901-87-0
    • 70901-87-0

  • Applications

    Applications of the compound (I(2)S,1S,4aR,5S,8aR)-5-Formyldecahydro-I(2),5,8a-trimethyl-2-methylene-1-naphthalenepentanal (CAS 70901-87-0) include use as an advanced intermediate and building block in fine chemical synthesis; in the fragrance industry it may function as an odorant or fragrance precursor; it can also serve as a chiral intermediate in pharmaceutical and agrochemical synthesis; in cosmetics and personal care formulations it may be used as a fragrance component; in industrial manufacturing it may be considered as a specialty chemical precursor for various value-added syntheses, with potential applications in polymers/plastics and coatings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 541.14
    methanol 454.4
    isopropanol 477.46
    water 0.15
    ethyl acetate 400.1
    n-propanol 467.05
    acetone 461.51
    n-butanol 399.19
    acetonitrile 258.87
    DMF 483.89
    toluene 597.46
    isobutanol 274.84
    1,4-dioxane 943.33
    methyl acetate 237.67
    THF 1845.6
    2-butanone 352.21
    n-pentanol 162.69
    sec-butanol 204.72
    n-hexane 4.49
    ethylene glycol 14.94
    NMP 236.63
    cyclohexane 30.04
    DMSO 201.71
    n-butyl acetate 245.29
    n-octanol 44.59
    chloroform 940.09
    n-propyl acetate 185.63
    acetic acid 169.49
    dichloromethane 739.56
    cyclohexanone 595.19
    propylene glycol 38.44
    isopropyl acetate 322.29
    DMAc 258.51
    2-ethoxyethanol 245.6
    isopentanol 280.82
    n-heptane 4.6
    ethyl formate 189.73
    1,2-dichloroethane 466.83
    n-hexanol 199.35
    2-methoxyethanol 505.92
    isobutyl acetate 146.05
    tetrachloromethane 91.63
    n-pentyl acetate 144.65
    transcutol 1090.12
    n-heptanol 70.02
    ethylbenzene 117.78
    MIBK 263.87
    2-propoxyethanol 441.35
    tert-butanol 346.57
    MTBE 244.44
    2-butoxyethanol 194.68
    propionic acid 121.87
    o-xylene 182.6
    formic acid 48.17
    diethyl ether 393.59
    m-xylene 297.57
    p-xylene 128.9
    chlorobenzene 374.88
    dimethyl carbonate 100.3
    n-octane 1.9
    formamide 93.86
    cyclopentanone 618.27
    2-pentanone 387.51
    anisole 248.67
    cyclopentyl methyl ether 493.4
    gamma-butyrolactone 525.91
    1-methoxy-2-propanol 449.0
    pyridine 765.95
    3-pentanone 199.24
    furfural 456.51
    n-dodecane 1.5
    diethylene glycol 209.36
    diisopropyl ether 79.99
    tert-amyl alcohol 145.41
    acetylacetone 394.08
    n-hexadecane 1.88
    acetophenone 188.57
    methyl propionate 229.66
    isopentyl acetate 252.03
    trichloroethylene 789.52
    n-nonanol 45.6
    cyclohexanol 273.66
    benzyl alcohol 200.35
    2-ethylhexanol 88.2
    isooctanol 61.13
    dipropyl ether 123.16
    1,2-dichlorobenzene 259.72
    ethyl lactate 76.98
    propylene carbonate 256.3
    n-methylformamide 225.52
    2-pentanol 185.5
    n-pentane 9.78
    1-propoxy-2-propanol 304.51
    1-methoxy-2-propyl acetate 368.93
    2-(2-methoxypropoxy) propanol 158.83
    mesitylene 131.28
    ε-caprolactone 411.45
    p-cymene 62.93
    epichlorohydrin 848.79
    1,1,1-trichloroethane 328.27
    2-aminoethanol 85.43
    morpholine-4-carbaldehyde 441.41
    sulfolane 341.55
    2,2,4-trimethylpentane 5.52
    2-methyltetrahydrofuran 688.02
    n-hexyl acetate 151.79
    isooctane 7.43
    2-(2-butoxyethoxy)ethanol 270.03
    sec-butyl acetate 144.24
    tert-butyl acetate 291.2
    decalin 10.33
    glycerin 57.53
    diglyme 530.77
    acrylic acid 83.19
    isopropyl myristate 53.11
    n-butyric acid 328.24
    acetyl acetate 215.11
    di(2-ethylhexyl) phthalate 68.92
    ethyl propionate 149.4
    nitromethane 265.27
    1,2-diethoxyethane 324.88
    benzonitrile 295.24
    trioctyl phosphate 41.28
    1-bromopropane 257.65
    gamma-valerolactone 826.33
    n-decanol 30.95
    triethyl phosphate 67.94
    4-methyl-2-pentanol 115.01
    propionitrile 289.25
    vinylene carbonate 261.14
    1,1,2-trichlorotrifluoroethane 269.58
    DMS 131.5
    cumene 65.11
    2-octanol 36.48
    2-hexanone 167.59
    octyl acetate 64.47
    limonene 73.45
    1,2-dimethoxyethane 474.74
    ethyl orthosilicate 70.38
    tributyl phosphate 52.16
    diacetone alcohol 270.56
    N,N-dimethylaniline 133.7
    acrylonitrile 288.84
    aniline 414.9
    1,3-propanediol 238.62
    bromobenzene 393.95
    dibromomethane 445.59
    1,1,2,2-tetrachloroethane 549.03
    2-methyl-cyclohexyl acetate 123.84
    tetrabutyl urea 65.78
    diisobutyl methanol 63.05
    2-phenylethanol 222.25
    styrene 153.62
    dioctyl adipate 84.12
    dimethyl sulfate 105.51
    ethyl butyrate 169.18
    methyl lactate 98.48
    butyl lactate 116.28
    diethyl carbonate 103.27
    propanediol butyl ether 137.47
    triethyl orthoformate 129.31
    p-tert-butyltoluene 62.9
    methyl 4-tert-butylbenzoate 157.4
    morpholine 1136.17
    tert-butylamine 172.96
    n-dodecanol 21.27
    dimethoxymethane 536.66
    ethylene carbonate 242.09
    cyrene 149.7
    2-ethoxyethyl acetate 270.33
    2-ethylhexyl acetate 172.99
    1,2,4-trichlorobenzene 279.82
    4-methylpyridine 711.28
    dibutyl ether 67.04
    2,6-dimethyl-4-heptanol 63.05
    DEF 266.73
    dimethyl isosorbide 329.83
    tetrachloroethylene 315.22
    eugenol 152.9
    triacetin 159.0
    span 80 123.57
    1,4-butanediol 57.07
    1,1-dichloroethane 438.65
    2-methyl-1-pentanol 126.15
    methyl formate 147.52
    2-methyl-1-butanol 202.75
    n-decane 3.19
    butyronitrile 381.71
    3,7-dimethyl-1-octanol 67.36
    1-chlorooctane 28.1
    1-chlorotetradecane 8.53
    n-nonane 2.54
    undecane 2.09
    tert-butylcyclohexane 8.87
    cyclooctane 7.06
    cyclopentanol 260.87
    tetrahydropyran 1089.26
    tert-amyl methyl ether 112.61
    2,5,8-trioxanonane 293.79
    1-hexene 38.52
    2-isopropoxyethanol 163.89
    2,2,2-trifluoroethanol 48.63
    methyl butyrate 200.11

    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