Sesquithujene

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  • Identifiers

    CAS number
    58319-06-5

    Molecular formula
    C15H24

    SMILES
    CC1=CC[C@]2([C@@H]1C2)[C@H](C)CCC=C(C)C

    Retention indicies (RI)

    • DB5: 1389.0

  • Odor profile

    Woody 76.3%
    Balsamic 45.95%
    Sweet 43.36%
    Green 39.98%
    Herbal 39.21%
    Oily 38.12%
    Waxy 37.31%
    Spicy 36.06%
    Floral 35.28%
    Fresh 34.1%

    Scent© AI

  • Properties

    XLogP3-AA
    4.8

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    256°C

    Flash point est.
    86.06 ˚C

  • Synonyms

    • sesquithujene
    • 9M2W4F21JY
    • UNII-9M2W4F21JY
    • 58319-06-5
    • Bicyclo(3.1.0)hex-2-ene, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-
    • Bicyclo(3.1.0)hex-2-ene, 5-((1R)-1,5-dimethyl-4-hexen-1-yl)-2-methyl-, (1R)-
    • (+)-Sesquithujene
    • (1R,5R)-2-Methyl-5-((R)-6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene
    • CHEBI:63711
    • 2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo(3.1.0)hex-2-ene
    • 2-METHYL-5-(6-METHYLHEPT-5-EN-2-YL)BICYCLO[3.1.0]HEX-2-ENE
    • (1R,5R)-2-Methyl-5-((R)-6-methylhept-5-en-2-yl)bicyclo(3.1.0)hex-2-ene
    • DTXSID201317769

  • Applications

    Sesquithujene (CAS 58319-06-5) is a sesquiterpene hydrocarbon found in many essential oils (notably from aromatic herbs and conifers), used as a fragrance ingredient to impart woody–resinous–slightly camphoraceous nuances in perfumes and personal care; in flavor and food contexts it is mainly considered at trace levels to fine-tune herbal/spicy notes and for authenticity profiling where permitted; analytically, it serves as a GC–MS reference standard for terpene fingerprinting, essential-oil authentication, and QC of botanicals and foods; in chemical ecology it is studied as a plant-emitted volatile influencing insect behavior, informing attractant/repellent blends and IPM trials; in biosynthesis and metabolic engineering it is a product/substrate for terpene synthases to optimize pathways in microbes or plants and tailor volatile bouquets; additionally, it has been explored for preliminary antimicrobial/insecticidal activities and as a representative renewable hydrocarbon in volatile biofuel research, with formulation challenges from volatility and lipophilicity addressed via microencapsulation or carrier adsorption.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 434.89
    methanol 141.4
    isopropanol 477.58
    water 0.08
    ethyl acetate 995.03
    n-propanol 445.64
    acetone 532.49
    n-butanol 590.26
    acetonitrile 237.93
    DMF 219.03
    toluene 995.8
    isobutanol 349.36
    1,4-dioxane 1629.73
    methyl acetate 507.53
    THF 1860.09
    2-butanone 653.7
    n-pentanol 311.11
    sec-butanol 439.89
    n-hexane 351.61
    ethylene glycol 24.54
    NMP 167.37
    cyclohexane 582.5
    DMSO 146.76
    n-butyl acetate 934.7
    n-octanol 198.46
    chloroform 1102.04
    n-propyl acetate 431.7
    acetic acid 121.92
    dichloromethane 761.42
    cyclohexanone 671.91
    propylene glycol 65.22
    isopropyl acetate 909.62
    DMAc 340.36
    2-ethoxyethanol 345.45
    isopentanol 559.09
    n-heptane 266.1
    ethyl formate 181.03
    1,2-dichloroethane 631.69
    n-hexanol 690.42
    2-methoxyethanol 458.39
    isobutyl acetate 418.29
    tetrachloromethane 265.75
    n-pentyl acetate 357.26
    transcutol 1836.86
    n-heptanol 219.35
    ethylbenzene 412.94
    MIBK 660.05
    2-propoxyethanol 858.8
    tert-butanol 602.08
    MTBE 1633.62
    2-butoxyethanol 345.43
    propionic acid 139.1
    o-xylene 464.34
    formic acid 19.27
    diethyl ether 2000.11
    m-xylene 631.17
    p-xylene 470.37
    chlorobenzene 463.03
    dimethyl carbonate 161.06
    n-octane 94.17
    formamide 41.19
    cyclopentanone 556.86
    2-pentanone 740.33
    anisole 656.68
    cyclopentyl methyl ether 1020.37
    gamma-butyrolactone 374.73
    1-methoxy-2-propanol 550.25
    pyridine 810.66
    3-pentanone 617.09
    furfural 293.51
    n-dodecane 56.71
    diethylene glycol 311.72
    diisopropyl ether 966.93
    tert-amyl alcohol 449.4
    acetylacetone 686.89
    n-hexadecane 68.27
    acetophenone 368.09
    methyl propionate 492.25
    isopentyl acetate 1024.94
    trichloroethylene 818.94
    n-nonanol 208.76
    cyclohexanol 457.65
    benzyl alcohol 246.78
    2-ethylhexanol 462.08
    isooctanol 205.96
    dipropyl ether 1197.86
    1,2-dichlorobenzene 377.52
    ethyl lactate 128.62
    propylene carbonate 269.74
    n-methylformamide 81.69
    2-pentanol 528.39
    n-pentane 379.41
    1-propoxy-2-propanol 680.31
    1-methoxy-2-propyl acetate 1043.44
    2-(2-methoxypropoxy) propanol 455.22
    mesitylene 449.28
    ε-caprolactone 580.41
    p-cymene 322.97
    epichlorohydrin 721.09
    1,1,1-trichloroethane 695.27
    2-aminoethanol 83.73
    morpholine-4-carbaldehyde 434.63
    sulfolane 254.94
    2,2,4-trimethylpentane 170.67
    2-methyltetrahydrofuran 1436.77
    n-hexyl acetate 513.68
    isooctane 196.31
    2-(2-butoxyethoxy)ethanol 603.27
    sec-butyl acetate 524.42
    tert-butyl acetate 986.67
    decalin 216.02
    glycerin 73.23
    diglyme 1122.78
    acrylic acid 78.62
    isopropyl myristate 295.64
    n-butyric acid 369.06
    acetyl acetate 511.36
    di(2-ethylhexyl) phthalate 188.11
    ethyl propionate 481.28
    nitromethane 169.48
    1,2-diethoxyethane 1471.28
    benzonitrile 267.58
    trioctyl phosphate 120.83
    1-bromopropane 804.21
    gamma-valerolactone 635.85
    n-decanol 163.75
    triethyl phosphate 265.39
    4-methyl-2-pentanol 419.39
    propionitrile 341.31
    vinylene carbonate 229.31
    1,1,2-trichlorotrifluoroethane 266.35
    DMS 407.6
    cumene 304.13
    2-octanol 156.26
    2-hexanone 460.23
    octyl acetate 283.68
    limonene 443.58
    1,2-dimethoxyethane 857.09
    ethyl orthosilicate 311.91
    tributyl phosphate 161.94
    diacetone alcohol 486.55
    N,N-dimethylaniline 384.63
    acrylonitrile 220.5
    aniline 494.5
    1,3-propanediol 211.0
    bromobenzene 579.19
    dibromomethane 678.23
    1,1,2,2-tetrachloroethane 747.32
    2-methyl-cyclohexyl acetate 498.12
    tetrabutyl urea 183.89
    diisobutyl methanol 359.77
    2-phenylethanol 441.05
    styrene 431.9
    dioctyl adipate 317.21
    dimethyl sulfate 130.66
    ethyl butyrate 661.79
    methyl lactate 124.4
    butyl lactate 193.34
    diethyl carbonate 399.71
    propanediol butyl ether 216.26
    triethyl orthoformate 532.81
    p-tert-butyltoluene 352.26
    methyl 4-tert-butylbenzoate 372.92
    morpholine 1456.02
    tert-butylamine 558.39
    n-dodecanol 135.19
    dimethoxymethane 641.16
    ethylene carbonate 248.8
    cyrene 194.02
    2-ethoxyethyl acetate 598.37
    2-ethylhexyl acetate 826.03
    1,2,4-trichlorobenzene 416.54
    4-methylpyridine 771.13
    dibutyl ether 669.58
    2,6-dimethyl-4-heptanol 359.77
    DEF 487.74
    dimethyl isosorbide 659.15
    tetrachloroethylene 473.13
    eugenol 251.06
    triacetin 406.77
    span 80 311.15
    1,4-butanediol 64.77
    1,1-dichloroethane 731.8
    2-methyl-1-pentanol 325.59
    methyl formate 58.36
    2-methyl-1-butanol 442.32
    n-decane 100.63
    butyronitrile 466.29
    3,7-dimethyl-1-octanol 317.35
    1-chlorooctane 240.8
    1-chlorotetradecane 124.67
    n-nonane 97.56
    undecane 72.16
    tert-butylcyclohexane 203.75
    cyclooctane 274.29
    cyclopentanol 304.74
    tetrahydropyran 2077.24
    tert-amyl methyl ether 927.2
    2,5,8-trioxanonane 719.23
    1-hexene 592.54
    2-isopropoxyethanol 335.38
    2,2,2-trifluoroethanol 41.56
    methyl butyrate 436.9

    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
Phoebe 1 Phoebe porosa Mez. (syn. Oreodaphne porosa Nees et Mart.), fam. Lauraceae 1.7%