2-Thujene, (1R,4S,5R)-(+)-

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  • Identifiers

    CAS number
    18767-59-4

    Molecular formula
    C10H16

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

    Retention indicies (RI)

    • DB5: 929.0

  • Odor profile

    Woody 78.86%
    Herbal 68.84%
    Spicy 60.28%
    Green 59.21%
    Fresh 46.24%
    Citrus 37.89%
    Oily 37.71%
    Terpenic 36.03%
    Fruity 34.09%
    Balsamic 33.78%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    136.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    149°C

    Flash point est.
    38.24 ˚C

  • Synonyms

    • (+)-beta-Thujene
    • 23V0D68W8V
    • beta-Thujene, (+)-
    • 2-Thujene, (1R,4S,5R)-(+)-
    • UNII-23V0D68W8V
    • beta-Thujene
    • Bicyclo(3.1.0)hex-2-ene, 4-methyl-1-(1-methylethyl)-, (1R,4S,5R)-
    • 18767-59-4
    • .beta.-Thujene
    • 2-Thujene
    • Bicyclo(3.1.0)hex-2-ene, 4-methyl-1-(1-methylethyl)-, (1R-(1alpha,4alpha,5alpha))- (1R,4S,5R)-4-methyl-1-(1-methylethyl)bicyclo(3.1.0)hex-2-ene
    • 28634-89-1
    • (+)-.BETA.-THUJENE
    • .BETA.-THUJENE, (+)-
    • DTXSID301037255
    • .BETA.-THUJENE, (+/-)-
    • BICYCLO[3.1.0]HEXANE,4-METHYLENE-1(1-METHYLETHYL)-
    • BICYCLO(3.1.0)HEX-2-ENE, 4-METHYL-1-(1-METHYLETHYL)-, (1R-(1.ALPHA.,4.ALPHA.,5.ALPHA.))- (1R,4S,5R)-4-METHYL-1-(1-METHYLETHYL)BICYCLO(3.1.0)HEX-2-ENE

  • Applications

    2-Thujene, (1R,4S,5R)-(+)- (CAS 18767-59-4) is a bicyclic monoterpene of the thujane skeleton used as a fragrance ingredient and aroma modifier in perfumery, flavors, and personal-care formulations to boost fresh herbal, piney/resinous, and spicy top notes at trace levels; as a low-dose flavoring adjunct to sharpen green–herbal nuances; as an analytical reference standard in GC/MS and GC-FID (retention-index calibration, identity verification, spectral-library building) and for chiral GC method development to assess enantiomeric purity and separations; as a chiral building block for stereoselective synthesis of oxygenated thujane/terpene derivatives (e.g., epoxides, alcohols, ketones) and for probing reaction mechanisms (epoxidation, hydroboration–oxidation, ozonolysis) in organic chemistry; as a model volatile in atmospheric-chemistry studies of monoterpene oxidation and secondary-organic-aerosol formation; and as a test molecule in bioactivity screening and chemical-ecology research (e.g., antimicrobial/insect behavioral assays) supporting lead discovery and biocontrol technologies, with use subject to safety assessment, IFRA/food standards, and local regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 397.81
    methanol 252.61
    isopropanol 439.53
    water 0.62
    ethyl acetate 602.38
    n-propanol 439.42
    acetone 593.39
    n-butanol 486.49
    acetonitrile 441.15
    DMF 417.29
    toluene 522.01
    isobutanol 365.87
    1,4-dioxane 1079.93
    methyl acetate 513.45
    THF 1468.19
    2-butanone 565.18
    n-pentanol 294.92
    sec-butanol 397.63
    n-hexane 267.71
    ethylene glycol 65.51
    NMP 258.9
    cyclohexane 307.07
    DMSO 285.27
    n-butyl acetate 668.87
    n-octanol 262.11
    chloroform 934.8
    n-propyl acetate 350.56
    acetic acid 148.31
    dichloromethane 756.87
    cyclohexanone 575.08
    propylene glycol 117.23
    isopropyl acetate 529.56
    DMAc 352.56
    2-ethoxyethanol 363.65
    isopentanol 440.96
    n-heptane 237.14
    ethyl formate 247.59
    1,2-dichloroethane 593.85
    n-hexanol 620.97
    2-methoxyethanol 494.35
    isobutyl acetate 322.6
    tetrachloromethane 297.55
    n-pentyl acetate 327.09
    transcutol 950.86
    n-heptanol 281.64
    ethylbenzene 283.75
    MIBK 474.82
    2-propoxyethanol 762.27
    tert-butanol 545.29
    MTBE 918.17
    2-butoxyethanol 386.07
    propionic acid 192.1
    o-xylene 304.7
    formic acid 37.44
    diethyl ether 943.11
    m-xylene 389.71
    p-xylene 345.96
    chlorobenzene 397.3
    dimethyl carbonate 203.13
    n-octane 109.68
    formamide 79.75
    cyclopentanone 675.94
    2-pentanone 546.45
    anisole 482.51
    cyclopentyl methyl ether 710.56
    gamma-butyrolactone 548.42
    1-methoxy-2-propanol 508.12
    pyridine 595.64
    3-pentanone 441.22
    furfural 367.7
    n-dodecane 76.97
    diethylene glycol 352.74
    diisopropyl ether 464.37
    tert-amyl alcohol 426.34
    acetylacetone 545.21
    n-hexadecane 86.8
    acetophenone 300.5
    methyl propionate 414.39
    isopentyl acetate 656.37
    trichloroethylene 711.07
    n-nonanol 245.85
    cyclohexanol 364.02
    benzyl alcohol 229.71
    2-ethylhexanol 384.41
    isooctanol 245.79
    dipropyl ether 709.39
    1,2-dichlorobenzene 350.16
    ethyl lactate 146.3
    propylene carbonate 319.38
    n-methylformamide 192.35
    2-pentanol 416.63
    n-pentane 264.78
    1-propoxy-2-propanol 594.47
    1-methoxy-2-propyl acetate 622.5
    2-(2-methoxypropoxy) propanol 346.06
    mesitylene 301.15
    ε-caprolactone 470.02
    p-cymene 252.59
    epichlorohydrin 728.59
    1,1,1-trichloroethane 636.62
    2-aminoethanol 149.68
    morpholine-4-carbaldehyde 438.81
    sulfolane 429.6
    2,2,4-trimethylpentane 124.55
    2-methyltetrahydrofuran 941.45
    n-hexyl acetate 454.83
    isooctane 153.67
    2-(2-butoxyethoxy)ethanol 468.42
    sec-butyl acetate 336.17
    tert-butyl acetate 584.51
    decalin 159.2
    glycerin 129.87
    diglyme 788.55
    acrylic acid 127.09
    isopropyl myristate 249.73
    n-butyric acid 325.99
    acetyl acetate 351.1
    di(2-ethylhexyl) phthalate 163.61
    ethyl propionate 362.14
    nitromethane 286.61
    1,2-diethoxyethane 683.99
    benzonitrile 296.35
    trioctyl phosphate 134.7
    1-bromopropane 595.88
    gamma-valerolactone 654.97
    n-decanol 196.56
    triethyl phosphate 199.48
    4-methyl-2-pentanol 320.92
    propionitrile 513.41
    vinylene carbonate 287.81
    1,1,2-trichlorotrifluoroethane 291.61
    DMS 341.15
    cumene 230.85
    2-octanol 206.65
    2-hexanone 390.7
    octyl acetate 265.28
    limonene 323.19
    1,2-dimethoxyethane 742.59
    ethyl orthosilicate 222.34
    tributyl phosphate 161.53
    diacetone alcohol 414.92
    N,N-dimethylaniline 298.06
    acrylonitrile 399.38
    aniline 363.78
    1,3-propanediol 255.66
    bromobenzene 467.27
    dibromomethane 602.83
    1,1,2,2-tetrachloroethane 616.22
    2-methyl-cyclohexyl acetate 343.17
    tetrabutyl urea 180.59
    diisobutyl methanol 291.07
    2-phenylethanol 388.34
    styrene 306.72
    dioctyl adipate 231.3
    dimethyl sulfate 192.64
    ethyl butyrate 449.28
    methyl lactate 174.53
    butyl lactate 204.86
    diethyl carbonate 290.24
    propanediol butyl ether 261.68
    triethyl orthoformate 346.92
    p-tert-butyltoluene 270.51
    methyl 4-tert-butylbenzoate 334.42
    morpholine 949.04
    tert-butylamine 480.59
    n-dodecanol 162.98
    dimethoxymethane 602.87
    ethylene carbonate 290.6
    cyrene 199.34
    2-ethoxyethyl acetate 421.39
    2-ethylhexyl acetate 533.15
    1,2,4-trichlorobenzene 359.02
    4-methylpyridine 548.69
    dibutyl ether 446.83
    2,6-dimethyl-4-heptanol 291.07
    DEF 392.67
    dimethyl isosorbide 524.47
    tetrachloroethylene 417.57
    eugenol 265.53
    triacetin 314.69
    span 80 277.22
    1,4-butanediol 108.66
    1,1-dichloroethane 652.81
    2-methyl-1-pentanol 275.92
    methyl formate 159.81
    2-methyl-1-butanol 382.39
    n-decane 118.33
    butyronitrile 520.05
    3,7-dimethyl-1-octanol 299.95
    1-chlorooctane 259.61
    1-chlorotetradecane 134.6
    n-nonane 122.94
    undecane 92.23
    tert-butylcyclohexane 161.54
    cyclooctane 171.12
    cyclopentanol 362.89
    tetrahydropyran 1093.94
    tert-amyl methyl ether 547.37
    2,5,8-trioxanonane 498.69
    1-hexene 449.82
    2-isopropoxyethanol 324.19
    2,2,2-trifluoroethanol 76.35
    methyl butyrate 363.69

    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
Blackcurrant bud, absolute 68606-81-5 Ribes nigrum L., fam. Grossulariaceae 0.04%
Coriander fruit 1 8008-52-4 Coriandrum sativum L., fam. Apiaceae (Umbelliferae) 0.01%
Coriander fruit (Finland) 4 8008-52-4 Coriandrum sativum L., fam. Apiaceae (Umbelliferae) 0.25%
Narcissus tazetta headspace (China) 1 8023-75-4 Narcissus tazetta L. var. chinensis Roem., fam. Amaryllidaceae 0.27%
Cinnamomum burmannii (China) 2a branch & leaf Cinnamomum burmannii Blume (1,8-cineole-type), fam. Lauraceae 0.23%
Cinnamomum burmannii (China) 2b branch & leaf Cinnamomum burmannii Blume (borneol-type), fam. Lauraceae 0.39%
Cinnamomum burmannii (China) 2c branch & leaf Cinnamomum burmannii Blume (p-cymene type), fam. Lauraceae 1.9%
Cinnamomum parthenoxylum (China) 1a Cinnamomum parthenoxylum (Jack) Nees, fam. Lauraceae 9.5%
Cinnamomum parthenoxylum (China) 1b Cinnamomum parthenoxylum (Jack) Nees, fam. Lauraceae 0.1%
Cinnamomum parthenoxylum (China) 1c Cinnamomum parthenoxylum (Jack) Nees, fam. Lauraceae 0.16%
Cinnamomum parthenoxylum (China) 1f Cinnamomum parthenoxylum (Jack) Nees, fam. Lauraceae 0.49%
Acronychia pedunculata (China) Acronychia pedunculata (L.) Miq., fam. Rutaceae 73.09%
Luculia intermedia flower headspace (China) Luclia intermedia Hutch, fam. Rubiaceae 4.0%
Zanthoxylum avicennae (China) Zanthoxylum avicennae (Lam.) DC., fam. Rutaceae 2.7%
Zanthoxylum rhetsoides (China) Zanthoxylum rhetsoides Drake, fam. Rutaceae 3.82%
Ledum palustre (China) Ledum palustre L. var. angustum N. Busch, fam. Ericaceae 21.63%
Cajuput (Vietnam) 1 8008-98-8 Melaleuca cajuputi Powell, var. cajuputi, fam. Myrtaceae 1.0%
Tansy (Poland) 8016-87-3 Tanacetum vulgare L., fam. Asteraceae (Compositae) 0.1%
Galbanum stem (Iran) 9000-24-2 Ferula galbaniflua Boiss. et Buhse, fam. Apiaceae (Umbelliferae) 0.1%