Selina-3,7(11)-diene

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  • Identifiers

    CAS number
    6813-21-4

    Molecular formula
    C15H24

    SMILES
    CC1=CCC[C@]2([C@H]1CC(=C(C)C)CC2)C

    Retention indicies (RI)

    • DB5: 1544.5
    • Carbowax: 1796.0

  • Odor profile

    Woody 87.87%
    Sweet 65.43%
    Spicy 52.69%
    Dry 48.17%
    Balsamic 40.99%
    Terpenic 40.97%
    Amber 39.0%
    Citrus 38.22%
    Green 37.41%
    Fresh 37.18%

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  • Properties

    XLogP3-AA
    4.4

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    273°C

    Flash point est.
    99.9 ˚C

  • Synonyms

    • Selina-3,7(11)-diene
    • Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethylidene)-, (4aR-trans)-
    • Eudesma-3,7(11)-diene
    • (4aR,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,4,4a,7,8-hexahydronaphthalene
    • 6813-21-4
    • (4aR)-3,4,4a,5,6,7,8,8aalpha-Octahydro-1,4abeta-dimethyl-7-(1-methylethylidene)naphthalene
    • Eudesma-3,7(11)-diene; (4aR,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(1-methylethylidene)naphthalene
    • CHEBI:211601
    • WNRBYZQFEBIUGD-LSDHHAIUSA-N
    • 4a,8-Dimethyl-2-(1-methylethylidene)-1,2,3,4,4a,5,6,8a-octahydronaphthalene-, (4aR-trans)-

  • Applications

    Selina-3,7(11)-diene (CAS 6813-21-4) is a selinane-type sesquiterpene hydrocarbon that typically occurs at trace levels in many plant essential oils; in research and development it is used primarily as a reference standard for GC-MS/GC×GC and retention index calibration in profiling essential oils, flavors, fragrances, and botanicals, supporting spectral library building and quantification of sesquiterpenes; as a chemotaxonomic and authenticity marker to distinguish plant chemotypes, geographic origin, and detect adulteration; in flavor–fragrance R&D as a model sesquiterpene to study trace-level woody/terpenic odor contributions, oxidative stability and formation of oxidation products that impact shelf life, and to test microencapsulation/solubilization and controlled release; as a substrate for synthetic and biocatalytic transformations to access oxygenated selinane derivatives for structure–odor/activity relationship studies; as a test compound in early-stage in vitro bioactivity screening (e.g., antimicrobial, antioxidant, anti-inflammatory) without therapeutic claims; as a representative biogenic sesquiterpene in studies of BVOC emissions, gas-phase oxidation kinetics, and secondary organic aerosol formation, and as a calibration spike in field sampling/TD-GC workflows; and more generally for training, method validation, and QA/QC in terpene analysis.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 76.22
    methanol 35.23
    isopropanol 63.68
    water 0.03
    ethyl acetate 272.18
    n-propanol 82.29
    acetone 134.01
    n-butanol 115.28
    acetonitrile 79.49
    DMF 89.42
    toluene 563.48
    isobutanol 61.55
    1,4-dioxane 679.73
    methyl acetate 152.13
    THF 904.11
    2-butanone 208.82
    n-pentanol 63.49
    sec-butanol 66.16
    n-hexane 88.37
    ethylene glycol 3.06
    NMP 121.62
    cyclohexane 244.61
    DMSO 49.75
    n-butyl acetate 503.43
    n-octanol 88.48
    chloroform 466.3
    n-propyl acetate 144.65
    acetic acid 28.43
    dichloromethane 401.7
    cyclohexanone 346.97
    propylene glycol 8.13
    isopropyl acetate 214.74
    DMAc 121.69
    2-ethoxyethanol 61.85
    isopentanol 107.58
    n-heptane 184.91
    ethyl formate 77.68
    1,2-dichloroethane 254.26
    n-hexanol 236.35
    2-methoxyethanol 94.34
    isobutyl acetate 134.33
    tetrachloromethane 108.2
    n-pentyl acetate 184.71
    transcutol 580.35
    n-heptanol 92.23
    ethylbenzene 202.59
    MIBK 174.02
    2-propoxyethanol 223.56
    tert-butanol 92.95
    MTBE 279.0
    2-butoxyethanol 114.86
    propionic acid 35.27
    o-xylene 244.45
    formic acid 4.53
    diethyl ether 405.79
    m-xylene 319.37
    p-xylene 239.87
    chlorobenzene 297.45
    dimethyl carbonate 51.41
    n-octane 46.88
    formamide 10.74
    cyclopentanone 305.52
    2-pentanone 223.11
    anisole 275.35
    cyclopentyl methyl ether 424.81
    gamma-butyrolactone 218.93
    1-methoxy-2-propanol 96.91
    pyridine 454.52
    3-pentanone 198.09
    furfural 169.49
    n-dodecane 30.01
    diethylene glycol 60.36
    diisopropyl ether 171.93
    tert-amyl alcohol 80.4
    acetylacetone 193.25
    n-hexadecane 36.88
    acetophenone 181.73
    methyl propionate 150.68
    isopentyl acetate 427.04
    trichloroethylene 391.46
    n-nonanol 98.69
    cyclohexanol 131.91
    benzyl alcohol 89.68
    2-ethylhexanol 219.04
    isooctanol 82.77
    dipropyl ether 556.11
    1,2-dichlorobenzene 227.93
    ethyl lactate 34.8
    propylene carbonate 141.96
    n-methylformamide 29.82
    2-pentanol 85.23
    n-pentane 88.48
    1-propoxy-2-propanol 214.92
    1-methoxy-2-propyl acetate 365.18
    2-(2-methoxypropoxy) propanol 180.01
    mesitylene 201.98
    ε-caprolactone 263.98
    p-cymene 220.74
    epichlorohydrin 309.95
    1,1,1-trichloroethane 274.06
    2-aminoethanol 12.13
    morpholine-4-carbaldehyde 200.78
    sulfolane 144.22
    2,2,4-trimethylpentane 41.35
    2-methyltetrahydrofuran 591.88
    n-hexyl acetate 255.06
    isooctane 44.55
    2-(2-butoxyethoxy)ethanol 212.49
    sec-butyl acetate 146.77
    tert-butyl acetate 251.01
    decalin 85.57
    glycerin 10.85
    diglyme 423.79
    acrylic acid 21.68
    isopropyl myristate 151.06
    n-butyric acid 101.24
    acetyl acetate 158.33
    di(2-ethylhexyl) phthalate 114.93
    ethyl propionate 146.53
    nitromethane 56.8
    1,2-diethoxyethane 537.52
    benzonitrile 162.96
    trioctyl phosphate 66.39
    1-bromopropane 299.95
    gamma-valerolactone 319.37
    n-decanol 77.24
    triethyl phosphate 118.98
    4-methyl-2-pentanol 77.05
    propionitrile 125.03
    vinylene carbonate 130.0
    1,1,2-trichlorotrifluoroethane 81.99
    DMS 152.24
    cumene 138.52
    2-octanol 62.84
    2-hexanone 152.89
    octyl acetate 156.91
    limonene 295.56
    1,2-dimethoxyethane 256.92
    ethyl orthosilicate 136.24
    tributyl phosphate 84.65
    diacetone alcohol 127.11
    N,N-dimethylaniline 177.84
    acrylonitrile 89.54
    aniline 205.13
    1,3-propanediol 35.46
    bromobenzene 407.68
    dibromomethane 308.15
    1,1,2,2-tetrachloroethane 295.59
    2-methyl-cyclohexyl acetate 264.0
    tetrabutyl urea 109.95
    diisobutyl methanol 137.37
    2-phenylethanol 192.78
    styrene 228.98
    dioctyl adipate 175.18
    dimethyl sulfate 46.55
    ethyl butyrate 328.96
    methyl lactate 31.09
    butyl lactate 77.69
    diethyl carbonate 177.81
    propanediol butyl ether 60.31
    triethyl orthoformate 247.26
    p-tert-butyltoluene 222.25
    methyl 4-tert-butylbenzoate 185.1
    morpholine 581.16
    tert-butylamine 102.26
    n-dodecanol 64.63
    dimethoxymethane 195.05
    ethylene carbonate 121.72
    cyrene 93.06
    2-ethoxyethyl acetate 250.23
    2-ethylhexyl acetate 419.3
    1,2,4-trichlorobenzene 251.13
    4-methylpyridine 409.77
    dibutyl ether 282.43
    2,6-dimethyl-4-heptanol 137.37
    DEF 182.58
    dimethyl isosorbide 377.45
    tetrachloroethylene 188.3
    eugenol 128.64
    triacetin 175.75
    span 80 144.87
    1,4-butanediol 10.11
    1,1-dichloroethane 230.23
    2-methyl-1-pentanol 76.03
    methyl formate 25.43
    2-methyl-1-butanol 88.6
    n-decane 55.44
    butyronitrile 167.41
    3,7-dimethyl-1-octanol 123.92
    1-chlorooctane 136.92
    1-chlorotetradecane 63.71
    n-nonane 52.78
    undecane 38.95
    tert-butylcyclohexane 75.99
    cyclooctane 115.18
    cyclopentanol 89.74
    tetrahydropyran 824.76
    tert-amyl methyl ether 193.8
    2,5,8-trioxanonane 306.96
    1-hexene 176.96
    2-isopropoxyethanol 63.53
    2,2,2-trifluoroethanol 9.26
    methyl butyrate 146.88

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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
Amyris 1 8015-65-4 Amyris balsamifera L., fam. Rutaceae 3.5%
Ginger (Vietnam) 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.13%
Zdravets Geranium macrorrhizum L., fam. Geraniaceae 0.5%
Amyris 2 8015-65-4 Amyris balsamifera L., fam. Rutaceae 2.5%
Curcuma aeruginosa (Indonesia) Curcuma aeruginosa Roxb., fam. Zingiberaceae 1.2%
Curcuma heyneana (Indonesia) Curcuma heyneana Val., fam. Zingiberaceae 1.1%
Eupatorium stoechadosmum Eupatorium stoechadosmum Hance, fam. Asteraceae (Compositae) 11.0%
Lime (Mexican, West Indian, Key) 5 8008-26-2 Citrus aurantifolia (Christm.) Swingle, fam. Rutaceae 0.05%
Lime (Mexican, West Indian, Key) (Peru) 8008-26-2 Citrus aurantifolia (Christm.) Swingle, fam. Rutaceae 0.1%
Lime (Mexican, West Indian, Key) (Ivory Coast) 8008-26-2 Citrus aurantifolia (Christm.) Swingle, fam. Rutaceae 0.07%
Lime (Mexican, West Indian, Key) 7 8008-26-2 Citrus aurantifolia (Christm.) Swingle, fam. Rutaceae 0.1%
Cabore (Brazil) Micrastur ruficolis, fam. Leguminosae (so-called: officially unknown) 0.9%
Teucrium heterophyllum (Canary Islands) Teucrium heterophyllum L'Her. (T. canariensis), fam. Lamiaceae (Labiatae) 0.7%
Eugenia nitida (Brazil) Eugenia nitida Camb., fam. Myrtaceae 2.4%
Salvia pomifera Salvia pomifera L. ssp. calycina (Sm.) Hayek, fam. Lamiaceae (Labiatae) 0.01%
Patchouli (China) 2 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 0.01%
Patchouli (India) 2 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 1.0%
Patchouli (Indonesia) 5 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 2.9%
Carapa guianensis Carapa guianensis Aubl., fam. Meliaceae 0.5%
Ferula elaeochytris fruit Ferula elaeochytris Korovin, fam. Apiaceae (Umbelliferae) 0.3%
Astronium urundeuva (Brazil) Astronium urundeuva (Allemao) Engl., fam. Anacardiaceae 0.15%
Eugenia dimorpha leaf (Brazil) Eugenia dimorpha O. Berg, fam. Myrtaceae 0.4%
Micromeria graeca (Greece) Micromeria graeca (L.) Bentham et Reichenb., fam. Lamiaceae (Labiatae) 0.6%