Santolina triene

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  • Identifiers

    CAS number
    2153-66-4

    Molecular formula
    C10H16

    SMILES
    CC(=CC(C=C)C(=C)C)C

    Retention indicies (RI)

    • DB5: 908.67

  • Odor profile

    Herbal 73.49%
    Citrus 64.1%
    Woody 63.95%
    Terpenic 49.89%
    Sweet 48.39%
    Fresh 46.28%
    Floral 44.31%
    Lemon 41.47%
    Lavender 40.61%
    Spicy 40.43%

    Scent© AI

  • Properties

    XLogP3-AA
    4.2

    Molecular weight
    136.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    154°C

    Flash point est.
    35.21 ˚C

  • Synonyms

    • Santolina triene
    • 3-ethenyl-2,5-dimethylhexa-1,4-diene
    • 2153-66-4
    • DTXSID90880656
    • 2,5-Dimethyl-3-vinyl-1,4-hexadiene
    • 1,4-Hexadiene,3-ethenyl-2,5-dimethyl-
    • CHEBI:90018
    • DTXCID801022023
    • 2,5-Dimethyl-3-vinyl-1,4-hexadiene #
    • NS00095806
    • Q27162243

  • Applications

    Santolina triene (CAS 2153-66-4) is an unsaturated terpene hydrocarbon found in Santolina essential oils and other Asteraceae, used mainly in R&D: as a GC/GC-MS reference standard for qualitative/quantitative profiling and quality control of essential oils, botanical authentication, and chemotaxonomy; as an aroma component for sensory mapping and a fragrance modulator in experimental perfumery with herbal-woody-terpenic nuances; as a synthetic building block and precursor in catalytic transformations to access bicyclic/terpenoid scaffolds; as a model substrate to study autoxidation, photochemistry, and formulation stability; and as a target in in vitro bioactivity screening (e.g., antimicrobial or insect-repellent potential) and ecological semiochemical studies, while large-scale commercial uses remain limited; it is typically handled under inert atmosphere, protected from light and oxygen to minimize oxidative degradation.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 139.28
    methanol 75.11
    isopropanol 211.82
    water 0.09
    ethyl acetate 324.87
    n-propanol 192.07
    acetone 399.51
    n-butanol 273.1
    acetonitrile 164.86
    DMF 371.0
    toluene 394.24
    isobutanol 229.34
    1,4-dioxane 575.54
    methyl acetate 294.8
    THF 1243.32
    2-butanone 450.48
    n-pentanol 207.34
    sec-butanol 309.65
    n-hexane 653.89
    ethylene glycol 22.89
    NMP 530.19
    cyclohexane 538.84
    DMSO 255.67
    n-butyl acetate 621.79
    n-octanol 384.72
    chloroform 671.53
    n-propyl acetate 243.0
    acetic acid 86.16
    dichloromethane 438.31
    cyclohexanone 767.05
    propylene glycol 65.59
    isopropyl acetate 307.01
    DMAc 416.62
    2-ethoxyethanol 155.03
    isopentanol 331.2
    n-heptane 655.65
    ethyl formate 133.95
    1,2-dichloroethane 357.41
    n-hexanol 696.52
    2-methoxyethanol 196.47
    isobutyl acetate 250.65
    tetrachloromethane 213.37
    n-pentyl acetate 307.12
    transcutol 562.56
    n-heptanol 317.42
    ethylbenzene 312.97
    MIBK 418.89
    2-propoxyethanol 471.44
    tert-butanol 464.98
    MTBE 797.97
    2-butoxyethanol 260.24
    propionic acid 125.67
    o-xylene 308.58
    formic acid 10.98
    diethyl ether 546.39
    m-xylene 359.55
    p-xylene 357.08
    chlorobenzene 308.48
    dimethyl carbonate 119.59
    n-octane 218.15
    formamide 16.98
    cyclopentanone 815.75
    2-pentanone 477.01
    anisole 374.54
    cyclopentyl methyl ether 809.64
    gamma-butyrolactone 555.2
    1-methoxy-2-propanol 282.96
    pyridine 345.65
    3-pentanone 388.85
    furfural 362.39
    n-dodecane 139.96
    diethylene glycol 168.05
    diisopropyl ether 368.06
    tert-amyl alcohol 496.84
    acetylacetone 386.16
    n-hexadecane 157.74
    acetophenone 287.49
    methyl propionate 273.09
    isopentyl acetate 628.93
    trichloroethylene 589.33
    n-nonanol 333.18
    cyclohexanol 436.01
    benzyl alcohol 175.41
    2-ethylhexanol 631.39
    isooctanol 299.81
    dipropyl ether 794.96
    1,2-dichlorobenzene 303.25
    ethyl lactate 127.07
    propylene carbonate 364.95
    n-methylformamide 87.67
    2-pentanol 329.31
    n-pentane 384.16
    1-propoxy-2-propanol 549.26
    1-methoxy-2-propyl acetate 472.56
    2-(2-methoxypropoxy) propanol 344.76
    mesitylene 301.36
    ε-caprolactone 536.95
    p-cymene 324.97
    epichlorohydrin 568.97
    1,1,1-trichloroethane 621.6
    2-aminoethanol 54.35
    morpholine-4-carbaldehyde 395.8
    sulfolane 695.9
    2,2,4-trimethylpentane 218.8
    2-methyltetrahydrofuran 1091.04
    n-hexyl acetate 547.48
    isooctane 219.98
    2-(2-butoxyethoxy)ethanol 379.81
    sec-butyl acetate 247.08
    tert-butyl acetate 444.56
    decalin 297.6
    glycerin 73.38
    diglyme 555.42
    acrylic acid 86.36
    isopropyl myristate 310.09
    n-butyric acid 234.51
    acetyl acetate 186.48
    di(2-ethylhexyl) phthalate 207.0
    ethyl propionate 255.23
    nitromethane 148.99
    1,2-diethoxyethane 435.83
    benzonitrile 237.5
    trioctyl phosphate 185.11
    1-bromopropane 493.54
    gamma-valerolactone 597.23
    n-decanol 271.09
    triethyl phosphate 221.81
    4-methyl-2-pentanol 277.02
    propionitrile 232.81
    vinylene carbonate 229.04
    1,1,2-trichlorotrifluoroethane 291.88
    DMS 266.12
    cumene 272.68
    2-octanol 291.41
    2-hexanone 416.43
    octyl acetate 350.54
    limonene 558.94
    1,2-dimethoxyethane 450.02
    ethyl orthosilicate 231.3
    tributyl phosphate 206.15
    diacetone alcohol 407.93
    N,N-dimethylaniline 321.4
    acrylonitrile 176.72
    aniline 221.61
    1,3-propanediol 93.14
    bromobenzene 378.67
    dibromomethane 427.77
    1,1,2,2-tetrachloroethane 612.92
    2-methyl-cyclohexyl acetate 430.42
    tetrabutyl urea 267.72
    diisobutyl methanol 400.51
    2-phenylethanol 321.76
    styrene 301.71
    dioctyl adipate 316.83
    dimethyl sulfate 186.14
    ethyl butyrate 399.29
    methyl lactate 128.5
    butyl lactate 222.8
    diethyl carbonate 247.12
    propanediol butyl ether 249.95
    triethyl orthoformate 324.74
    p-tert-butyltoluene 353.0
    methyl 4-tert-butylbenzoate 363.81
    morpholine 538.91
    tert-butylamine 416.02
    n-dodecanol 231.66
    dimethoxymethane 313.6
    ethylene carbonate 214.61
    cyrene 274.12
    2-ethoxyethyl acetate 270.18
    2-ethylhexyl acetate 558.35
    1,2,4-trichlorobenzene 359.38
    4-methylpyridine 475.25
    dibutyl ether 585.34
    2,6-dimethyl-4-heptanol 400.51
    DEF 396.82
    dimethyl isosorbide 577.52
    tetrachloroethylene 335.61
    eugenol 273.72
    triacetin 319.77
    span 80 356.97
    1,4-butanediol 51.81
    1,1-dichloroethane 513.44
    2-methyl-1-pentanol 271.21
    methyl formate 89.22
    2-methyl-1-butanol 317.96
    n-decane 234.36
    butyronitrile 299.86
    3,7-dimethyl-1-octanol 452.13
    1-chlorooctane 448.26
    1-chlorotetradecane 214.57
    n-nonane 270.39
    undecane 174.62
    tert-butylcyclohexane 330.75
    cyclooctane 313.35
    cyclopentanol 382.07
    tetrahydropyran 943.14
    tert-amyl methyl ether 682.46
    2,5,8-trioxanonane 438.67
    1-hexene 734.27
    2-isopropoxyethanol 184.86
    2,2,2-trifluoroethanol 33.97
    methyl butyrate 322.58

    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
Chamomile, wild (Morocco) Ormenis mixta, fam. Asteraceae (Compositae) 0.4%
Artemisia vestita (India) Artemisia vestita Wall. ex Dc., fam. Asteraceae (Compositae) 0.36%
Annual wormwood, leaf (U.S.A., Indiana) 1 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.2%
Annual wormwood, leaf (U.S.A., Indiana) 2 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.04%
Annual wormwood, flower (U.S.A., Indiana) 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.16%
Santolina chamaecyparisus (Egypt) 84961-58-0 Santolina chamaecyparisus L., fam. Asteraceae (Compositae) 1.4%
Annual wormwood (Yugoslavia) 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.03%
Santolina insularis (Italy) 1a CO2-extract Santolina insularis L., fam. Asteraceae (Compositae) 0.7%
Santolina insularis (Italy) 1b hydrodistilled Santolina insularis L., fam. Asteraceae (Compositae) 1.8%
Achillea filipendulina (Iran) flower Achillea filipendulina Lam., fam. Asteraceae (Compositae) 2.1%
Annual wormwood (India) 2 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.5%
Espeletia weddellii leaf Espeletia weddellii Sch. Bip. ex Wedd., fam. Asteraceae (Compositae) 1.5%
Argyranthemum adauctum ssp. adauctum Argyranthemum adauctum ssp.adauctum Humphries, fam.Asteraceae (Compositae) 2.9%
Argyranthemum adauctum ssp. gracile Argyranthemum adauctum ssp.gracile Humphries, fam. Asteraceae (Compositae) 19.8%