alpha-Elemene

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  • Identifiers

    CAS number
    5951-67-7

    Molecular formula
    C15H24

    SMILES
    CC(C)C1=CC(=C(C)C)CC[C@@]1(C)C=C

  • Odor profile

    Woody 84.12%
    Herbal 73.3%
    Spicy 58.97%
    Terpenic 57.41%
    Sweet 57.15%
    Citrus 56.58%
    Fresh 47.6%
    Pine 47.46%
    Balsamic 42.61%
    Green 41.4%

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  • Properties

    XLogP3-AA
    5.0

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    241°C

    Flash point est.
    104.89 ˚C

  • Synonyms

    • alpha-Elemene
    • 5951-67-7
    • .alpha.-Elemene
    • UNII-79BY281T5Y
    • ELEMENE, ALPHA
    • o-Menth-2-ene, 4-isopropylidene-1-vinyl-
    • 79BY281T5Y
    • (S)-6-Ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)cyclohexene
    • (6S)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidenecyclohexene
    • Cyclohexene, 6-ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)-, (S)-
    • (+)-.ALPHA.-ELEMENE
    • a-elemene
    • 1-Isopropyl-6-methyl-3-(1-methylethylidene)-6-vinyl-1-cyclohexene-, (S)-
    • (6S)-6-ETHENYL-6-METHYL-1-PROPAN-2-YL-3-PROPAN-2-YLIDENE-CYCLOHEXENE
    • (+)-ALPHA-ELEMENE
    • DB-310106
    • NS00124631
    • Q5358809

  • Applications

    alpha-Elemene (CAS 5951-67-7) is a natural sesquiterpene hydrocarbon occurring in many essential oils (notably from Zingiberaceae such as Curcuma/ginger relatives), used primarily as a natural fragrance ingredient with woody–herbal, slightly citrus notes in perfumes, cosmetics, and personal care; as a flavor/fragrance component and analytical reference standard for quality control of essential oils/botanicals; as a starting material/intermediate in organic synthesis and formulation research; and it has been investigated preclinically for biological activities including antitumor, anti-inflammatory, antimicrobial, and insect-repellent effects (mainly in vitro/in vivo models, not approved therapeutic indications), with delivery systems such as liposomes, nanoemulsions, and cyclodextrin complexes explored to improve solubility and stability; it is also used as a chemical marker for botanical authentication and aroma profiling of natural products, and typically requires cool, light- and oxygen-protected storage to minimize oxidation and volatilization.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 115.82
    methanol 48.66
    isopropanol 130.57
    water 0.02
    ethyl acetate 296.68
    n-propanol 139.65
    acetone 208.62
    n-butanol 194.25
    acetonitrile 98.76
    DMF 213.17
    toluene 620.5
    isobutanol 129.59
    1,4-dioxane 609.99
    methyl acetate 190.86
    THF 1376.84
    2-butanone 329.33
    n-pentanol 130.21
    sec-butanol 166.76
    n-hexane 260.55
    ethylene glycol 4.24
    NMP 302.37
    cyclohexane 383.79
    DMSO 102.75
    n-butyl acetate 685.38
    n-octanol 199.52
    chloroform 616.45
    n-propyl acetate 207.46
    acetic acid 44.28
    dichloromethane 530.71
    cyclohexanone 552.87
    propylene glycol 14.39
    isopropyl acetate 277.84
    DMAc 268.46
    2-ethoxyethanol 84.19
    isopentanol 213.3
    n-heptane 332.46
    ethyl formate 98.85
    1,2-dichloroethane 350.38
    n-hexanol 401.63
    2-methoxyethanol 111.37
    isobutyl acetate 212.51
    tetrachloromethane 177.63
    n-pentyl acetate 317.75
    transcutol 556.9
    n-heptanol 198.31
    ethylbenzene 303.56
    MIBK 277.03
    2-propoxyethanol 278.84
    tert-butanol 234.98
    MTBE 598.88
    2-butoxyethanol 178.68
    propionic acid 54.02
    o-xylene 323.46
    formic acid 4.9
    diethyl ether 583.01
    m-xylene 413.38
    p-xylene 359.62
    chlorobenzene 384.25
    dimethyl carbonate 72.87
    n-octane 92.96
    formamide 11.48
    cyclopentanone 579.94
    2-pentanone 351.38
    anisole 361.25
    cyclopentyl methyl ether 680.08
    gamma-butyrolactone 373.51
    1-methoxy-2-propanol 141.69
    pyridine 494.28
    3-pentanone 292.83
    furfural 230.14
    n-dodecane 51.65
    diethylene glycol 67.57
    diisopropyl ether 279.13
    tert-amyl alcohol 236.73
    acetylacetone 259.29
    n-hexadecane 61.91
    acetophenone 265.51
    methyl propionate 202.4
    isopentyl acetate 608.13
    trichloroethylene 548.9
    n-nonanol 198.23
    cyclohexanol 271.73
    benzyl alcohol 143.89
    2-ethylhexanol 393.88
    isooctanol 186.29
    dipropyl ether 754.63
    1,2-dichlorobenzene 324.42
    ethyl lactate 58.58
    propylene carbonate 239.52
    n-methylformamide 48.61
    2-pentanol 187.77
    n-pentane 206.91
    1-propoxy-2-propanol 304.95
    1-methoxy-2-propyl acetate 422.39
    2-(2-methoxypropoxy) propanol 244.3
    mesitylene 289.62
    ε-caprolactone 420.18
    p-cymene 309.33
    epichlorohydrin 471.28
    1,1,1-trichloroethane 470.61
    2-aminoethanol 17.91
    morpholine-4-carbaldehyde 296.87
    sulfolane 304.98
    2,2,4-trimethylpentane 103.03
    2-methyltetrahydrofuran 1004.21
    n-hexyl acetate 436.22
    isooctane 94.77
    2-(2-butoxyethoxy)ethanol 285.33
    sec-butyl acetate 216.86
    tert-butyl acetate 359.01
    decalin 153.26
    glycerin 16.97
    diglyme 487.33
    acrylic acid 32.02
    isopropyl myristate 237.24
    n-butyric acid 156.57
    acetyl acetate 157.89
    di(2-ethylhexyl) phthalate 172.54
    ethyl propionate 201.08
    nitromethane 71.86
    1,2-diethoxyethane 508.59
    benzonitrile 222.73
    trioctyl phosphate 136.46
    1-bromopropane 491.32
    gamma-valerolactone 452.52
    n-decanol 152.81
    triethyl phosphate 169.63
    4-methyl-2-pentanol 155.8
    propionitrile 162.44
    vinylene carbonate 175.75
    1,1,2-trichlorotrifluoroethane 135.52
    DMS 213.48
    cumene 211.05
    2-octanol 161.3
    2-hexanone 276.34
    octyl acetate 266.63
    limonene 443.34
    1,2-dimethoxyethane 341.75
    ethyl orthosilicate 190.34
    tributyl phosphate 159.58
    diacetone alcohol 231.91
    N,N-dimethylaniline 278.12
    acrylonitrile 111.83
    aniline 254.62
    1,3-propanediol 46.25
    bromobenzene 521.41
    dibromomethane 468.35
    1,1,2,2-tetrachloroethane 442.21
    2-methyl-cyclohexyl acetate 381.98
    tetrabutyl urea 206.72
    diisobutyl methanol 231.64
    2-phenylethanol 288.44
    styrene 323.5
    dioctyl adipate 255.4
    dimethyl sulfate 83.06
    ethyl butyrate 419.05
    methyl lactate 47.35
    butyl lactate 143.02
    diethyl carbonate 223.79
    propanediol butyl ether 116.95
    triethyl orthoformate 309.09
    p-tert-butyltoluene 312.03
    methyl 4-tert-butylbenzoate 306.28
    morpholine 607.79
    tert-butylamine 245.61
    n-dodecanol 123.18
    dimethoxymethane 246.89
    ethylene carbonate 164.14
    cyrene 174.46
    2-ethoxyethyl acetate 322.3
    2-ethylhexyl acetate 580.94
    1,2,4-trichlorobenzene 344.05
    4-methylpyridine 580.25
    dibutyl ether 424.8
    2,6-dimethyl-4-heptanol 231.64
    DEF 307.85
    dimethyl isosorbide 530.28
    tetrachloroethylene 268.79
    eugenol 209.59
    triacetin 237.26
    span 80 245.22
    1,4-butanediol 16.8
    1,1-dichloroethane 382.11
    2-methyl-1-pentanol 175.64
    methyl formate 41.28
    2-methyl-1-butanol 195.22
    n-decane 98.38
    butyronitrile 256.41
    3,7-dimethyl-1-octanol 245.98
    1-chlorooctane 266.56
    1-chlorotetradecane 110.55
    n-nonane 104.13
    undecane 68.16
    tert-butylcyclohexane 151.38
    cyclooctane 182.7
    cyclopentanol 209.81
    tetrahydropyran 1073.9
    tert-amyl methyl ether 431.04
    2,5,8-trioxanonane 342.64
    1-hexene 462.96
    2-isopropoxyethanol 99.05
    2,2,2-trifluoroethanol 12.98
    methyl butyrate 237.39

    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
Calamintha nepeta (Belgium) Calamintha nepeta (L.) Savi (Melissa nepeta L.), fam. Lamiaceae (Labiatae) 0.3%
Calamintha sylvatica (Belgium) Calamintha sylvatica Bromf., fam. Lamiaceae (Labiatae) 3.2%
Clinopodium vulgare (Belgium) Clinopodium vulgare L. (Satureja vulgaris (L.) Fritsch), fam. Lamiaceae 3.9%