Labdane

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  • Identifiers

    CAS number
    561-90-0

    Molecular formula
    C20H38

    SMILES
    CC[C@@H](C)CC[C@H]1[C@H](CC[C@@H]2[C@@]1(CCCC2(C)C)C)C

    Retention indicies (RI)

    • DB5: 2412.0

  • Odor profile

    Fragrance
    Woody 74.81%
    Dry 42.1%
    Waxy 41.93%
    Amber 40.34%
    Spicy 36.75%
    Sweet 35.26%
    Herbal 32.18%
    Balsamic 31.73%
    Fatty 31.16%
    Green 30.2%

     

    Flavor
    Woody 42.0%
    Sweet 29.17%
    Pine 29.11%
    Dry 26.21%
    Wood 25.5%
    Alkane 23.84%
    Camphor 23.47%
    Fir needle 23.15%
    Old paper 22.68%
    Waxy 22.04%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    8.6

    pKa est.
    9.46 (weak base)

    Molecular weight
    278.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    334°C

    Flash point

    • 141.86 ˚C est.

  • Synonyms

    • labdane
    • 561-90-0
    • CHEBI:36505
    • DTXSID80429533
    • (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene
    • CHEMBL1087749
    • DTXCID70380366
    • Q8214660
    • 2alpha,3alpha-Dihydroxy-labda-8(17),12(13),14(15)-triene

  • Applications

    Labdane (CAS 561-90-0) is a hydrocarbon diterpene used primarily as a fragrance ingredient and as a synthetic building block in industrial chemistry. In perfumery and cosmetics, it serves as an aroma note and may be used as a fragrance component in perfumes and personal care products. In household products, coatings, and inks, it can be applied as a fragrance additive to impart natural, wood-like scent characteristics. It also serves as an intermediate material for the synthesis of labdane-type diterpenes and other specialty chemicals in industrial manufacturing. Depending on formulation and local regulations, it may be considered an odorant and fragrance precursor and should be used within applicable limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 513.25
    methanol 142.92
    isopropanol 553.64
    water 0.05
    ethyl acetate 1695.44
    n-propanol 708.88
    acetone 1236.23
    n-butanol 921.85
    acetonitrile 419.71
    DMF 837.31
    toluene 2497.93
    isobutanol 686.03
    1,4-dioxane 2999.7
    methyl acetate 857.45
    THF 6235.03
    2-butanone 1460.94
    n-pentanol 509.72
    sec-butanol 621.78
    n-hexane 1013.04
    ethylene glycol 11.17
    NMP 1093.04
    cyclohexane 2355.06
    DMSO 350.3
    n-butyl acetate 3625.71
    n-octanol 652.75
    chloroform 1627.19
    n-propyl acetate 1104.62
    acetic acid 182.15
    dichloromethane 1553.89
    cyclohexanone 3071.38
    propylene glycol 36.45
    isopropyl acetate 1731.23
    DMAc 819.69
    2-ethoxyethanol 395.14
    isopentanol 1058.41
    n-heptane 1722.99
    ethyl formate 423.43
    1,2-dichloroethane 1415.2
    n-hexanol 1832.48
    2-methoxyethanol 516.98
    isobutyl acetate 1089.18
    tetrachloromethane 612.35
    n-pentyl acetate 1637.54
    transcutol 2576.68
    n-heptanol 822.44
    ethylbenzene 860.53
    MIBK 1500.78
    2-propoxyethanol 1468.26
    tert-butanol 821.47
    MTBE 2891.75
    2-butoxyethanol 861.2
    propionic acid 253.21
    o-xylene 1111.28
    formic acid 17.05
    diethyl ether 3496.35
    m-xylene 1609.97
    p-xylene 1100.14
    chlorobenzene 1421.7
    dimethyl carbonate 314.36
    n-octane 410.16
    formamide 38.9
    cyclopentanone 2477.41
    2-pentanone 1888.19
    anisole 1010.4
    cyclopentyl methyl ether 3603.74
    gamma-butyrolactone 1633.57
    1-methoxy-2-propanol 621.86
    pyridine 2063.25
    3-pentanone 1484.21
    furfural 903.89
    n-dodecane 166.99
    diethylene glycol 247.38
    diisopropyl ether 1827.42
    tert-amyl alcohol 800.05
    acetylacetone 1391.43
    n-hexadecane 205.6
    acetophenone 714.33
    methyl propionate 1014.32
    isopentyl acetate 3280.5
    trichloroethylene 1761.25
    n-nonanol 650.41
    cyclohexanol 1365.05
    benzyl alcohol 411.7
    2-ethylhexanol 1757.27
    isooctanol 767.66
    dipropyl ether 4194.69
    1,2-dichlorobenzene 990.99
    ethyl lactate 209.88
    propylene carbonate 960.71
    n-methylformamide 229.86
    2-pentanol 845.98
    n-pentane 1007.95
    1-propoxy-2-propanol 1706.65
    1-methoxy-2-propyl acetate 2128.72
    2-(2-methoxypropoxy) propanol 686.76
    mesitylene 1207.29
    ε-caprolactone 2140.27
    p-cymene 1005.24
    epichlorohydrin 1947.15
    1,1,1-trichloroethane 1687.39
    2-aminoethanol 60.28
    morpholine-4-carbaldehyde 1210.84
    sulfolane 1216.25
    2,2,4-trimethylpentane 463.38
    2-methyltetrahydrofuran 4559.75
    n-hexyl acetate 1867.45
    isooctane 472.59
    2-(2-butoxyethoxy)ethanol 964.74
    sec-butyl acetate 1050.03
    tert-butyl acetate 2023.98
    decalin 623.79
    glycerin 47.48
    diglyme 2092.69
    acrylic acid 123.9
    isopropyl myristate 833.48
    n-butyric acid 790.54
    acetyl acetate 826.66
    di(2-ethylhexyl) phthalate 447.18
    ethyl propionate 1005.04
    nitromethane 334.7
    1,2-diethoxyethane 2696.84
    benzonitrile 731.81
    trioctyl phosphate 402.97
    1-bromopropane 1901.17
    gamma-valerolactone 2261.35
    n-decanol 463.3
    triethyl phosphate 591.21
    4-methyl-2-pentanol 681.16
    propionitrile 700.72
    vinylene carbonate 694.5
    1,1,2-trichlorotrifluoroethane 468.37
    DMS 760.94
    cumene 611.65
    2-octanol 568.52
    2-hexanone 1294.82
    octyl acetate 893.71
    limonene 1847.35
    1,2-dimethoxyethane 1519.23
    ethyl orthosilicate 720.92
    tributyl phosphate 463.5
    diacetone alcohol 972.08
    N,N-dimethylaniline 754.33
    acrylonitrile 456.03
    aniline 1049.12
    1,3-propanediol 223.43
    bromobenzene 1761.69
    dibromomethane 1444.54
    1,1,2,2-tetrachloroethane 1447.59
    2-methyl-cyclohexyl acetate 1358.15
    tetrabutyl urea 580.78
    diisobutyl methanol 1024.41
    2-phenylethanol 889.81
    styrene 950.98
    dioctyl adipate 790.42
    dimethyl sulfate 324.03
    ethyl butyrate 2198.34
    methyl lactate 188.35
    butyl lactate 636.2
    diethyl carbonate 928.18
    propanediol butyl ether 378.97
    triethyl orthoformate 1591.48
    p-tert-butyltoluene 1106.45
    methyl 4-tert-butylbenzoate 903.61
    morpholine 3027.62
    tert-butylamine 979.93
    n-dodecanol 353.84
    dimethoxymethane 1384.38
    ethylene carbonate 781.19
    cyrene 432.33
    2-ethoxyethyl acetate 1571.42
    2-ethylhexyl acetate 2912.7
    1,2,4-trichlorobenzene 1059.57
    4-methylpyridine 2218.88
    dibutyl ether 2155.13
    2,6-dimethyl-4-heptanol 1024.41
    DEF 1553.75
    dimethyl isosorbide 1525.63
    tetrachloroethylene 924.01
    eugenol 560.14
    triacetin 902.42
    span 80 670.03
    1,4-butanediol 57.95
    1,1-dichloroethane 1404.8
    2-methyl-1-pentanol 649.92
    methyl formate 171.14
    2-methyl-1-butanol 926.64
    n-decane 386.5
    butyronitrile 1130.85
    3,7-dimethyl-1-octanol 834.62
    1-chlorooctane 965.78
    1-chlorotetradecane 330.03
    n-nonane 431.19
    undecane 238.4
    tert-butylcyclohexane 549.15
    cyclooctane 1001.32
    cyclopentanol 942.46
    tetrahydropyran 5795.55
    tert-amyl methyl ether 1944.54
    2,5,8-trioxanonane 1095.17
    1-hexene 1664.94
    2-isopropoxyethanol 439.85
    2,2,2-trifluoroethanol 55.46
    methyl butyrate 1160.2

    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

Botanical

Name CAS Botanical Proportion
Guarea macrophylla ssp. tuberculata leaf Guarea macrophylla Vahl. ssp. tuberculata Vellozo, fam. Meliaceae 0.2%