Sesquicineole

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  • Identifiers

    CAS number
    90131-02-5

    Molecular formula
    C15H26O

    SMILES
    CC(=CCCC1(C2CCC(O1)(CC2)C)C)C

    Retention indicies (RI)

    • DB5: 1515.0

  • Odor profile

    Fragrance
    Floral 60.78%
    Sweet 48.68%
    Citrus 47.96%
    Fresh 47.94%
    Woody 47.69%
    Fruity 40.46%
    Herbal 37.56%
    Lemon 36.15%
    Spicy 35.15%
    Green 33.27%

     

    Flavor
    Woody 40.41%
    Sweet 35.81%
    Wood 35.7%
    Green 30.04%
    Fresh 27.98%
    Spice 26.75%
    Pine 26.58%
    Dry 24.62%
    Tea 23.82%
    Earthy 22.76%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    11.28 (strong base)

    Molecular weight
    222.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    276°C

    Flash point

    • 106.86 ˚C est.

  • Synonyms

    • Sesquicineole
    • Sesquicineol
    • 1,3-Dimethyl-3-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octane
    • BISABOL-10-ENE,3,7-OXIDE
    • NSC375093
    • 3,7-Epoxy-10-bisabolene
    • 3,7-Oxido-10-bisabolene
    • 90131-02-5
    • BISABOL-10-ENE,7-OXIDE
    • BAQRIYKLDIPFQB-JNNQLUTISA-N
    • BAQRIYKLDIPFQB-UHFFFAOYSA-N
    • DTXSID301317574
    • NSC-375093
    • Q67880089

  • Applications

    Sesquicineole (CAS 90131-02-5) is a sesquiterpene alcohol that is primarily considered as a fragrance ingredient and odorant in perfumery. In cosmetics and personal care, it may be used as a scent component; in household products and cleaning formulations as a fragrance additive to impart specific notes. It is sometimes evaluated as an intermediate in fragrance synthesis and related industrial manufacturing. In coatings and inks, it could serve as an odorant additive or aroma contributor. It may also function as a processing aid in certain specialty formulations. Use is typically subject to local regulations and formulation limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 542.32
    methanol 376.68
    isopropanol 473.52
    water 1.05
    ethyl acetate 1148.58
    n-propanol 550.81
    acetone 652.06
    n-butanol 621.22
    acetonitrile 548.43
    DMF 569.74
    toluene 1261.14
    isobutanol 492.04
    1,4-dioxane 1896.94
    methyl acetate 825.17
    THF 1852.97
    2-butanone 777.81
    n-pentanol 369.29
    sec-butanol 479.65
    n-hexane 293.28
    ethylene glycol 58.54
    NMP 749.51
    cyclohexane 707.84
    DMSO 325.9
    n-butyl acetate 1189.31
    n-octanol 456.5
    chloroform 2968.57
    n-propyl acetate 545.26
    acetic acid 407.36
    dichloromethane 2075.37
    cyclohexanone 1350.65
    propylene glycol 111.2
    isopropyl acetate 842.44
    DMAc 777.05
    2-ethoxyethanol 394.22
    isopentanol 589.59
    n-heptane 300.92
    ethyl formate 432.49
    1,2-dichloroethane 1095.63
    n-hexanol 913.16
    2-methoxyethanol 601.3
    isobutyl acetate 474.63
    tetrachloromethane 553.63
    n-pentyl acetate 696.42
    transcutol 2753.44
    n-heptanol 424.85
    ethylbenzene 453.52
    MIBK 509.75
    2-propoxyethanol 1048.6
    tert-butanol 562.7
    MTBE 1104.54
    2-butoxyethanol 581.37
    propionic acid 403.43
    o-xylene 612.52
    formic acid 106.37
    diethyl ether 1407.67
    m-xylene 762.29
    p-xylene 551.73
    chlorobenzene 1050.53
    dimethyl carbonate 320.65
    n-octane 104.15
    formamide 152.41
    cyclopentanone 987.45
    2-pentanone 740.94
    anisole 606.22
    cyclopentyl methyl ether 1269.58
    gamma-butyrolactone 1040.21
    1-methoxy-2-propanol 548.14
    pyridine 1130.15
    3-pentanone 739.39
    furfural 895.23
    n-dodecane 84.33
    diethylene glycol 464.77
    diisopropyl ether 544.58
    tert-amyl alcohol 515.59
    acetylacetone 766.19
    n-hexadecane 99.68
    acetophenone 491.79
    methyl propionate 742.21
    isopentyl acetate 1063.58
    trichloroethylene 1984.03
    n-nonanol 422.11
    cyclohexanol 834.79
    benzyl alcohol 357.7
    2-ethylhexanol 619.23
    isooctanol 354.57
    dipropyl ether 941.38
    1,2-dichlorobenzene 858.99
    ethyl lactate 213.16
    propylene carbonate 730.09
    n-methylformamide 272.89
    2-pentanol 477.05
    n-pentane 312.35
    1-propoxy-2-propanol 818.38
    1-methoxy-2-propyl acetate 1074.45
    2-(2-methoxypropoxy) propanol 612.93
    mesitylene 481.01
    ε-caprolactone 1255.23
    p-cymene 369.98
    epichlorohydrin 1301.25
    1,1,1-trichloroethane 1313.69
    2-aminoethanol 174.06
    morpholine-4-carbaldehyde 1046.23
    sulfolane 770.49
    2,2,4-trimethylpentane 150.63
    2-methyltetrahydrofuran 1704.52
    n-hexyl acetate 1046.91
    isooctane 114.55
    2-(2-butoxyethoxy)ethanol 871.3
    sec-butyl acetate 500.72
    tert-butyl acetate 809.39
    decalin 236.63
    glycerin 145.69
    diglyme 1508.01
    acrylic acid 277.98
    isopropyl myristate 413.19
    n-butyric acid 719.55
    acetyl acetate 757.7
    di(2-ethylhexyl) phthalate 329.63
    ethyl propionate 533.66
    nitromethane 563.26
    1,2-diethoxyethane 1444.99
    benzonitrile 671.99
    trioctyl phosphate 244.32
    1-bromopropane 1010.42
    gamma-valerolactone 1420.16
    n-decanol 305.42
    triethyl phosphate 321.73
    4-methyl-2-pentanol 332.16
    propionitrile 571.44
    vinylene carbonate 707.71
    1,1,2-trichlorotrifluoroethane 718.31
    DMS 678.04
    cumene 313.6
    2-octanol 293.8
    2-hexanone 478.84
    octyl acetate 497.87
    limonene 569.55
    1,2-dimethoxyethane 811.15
    ethyl orthosilicate 357.93
    tributyl phosphate 328.71
    diacetone alcohol 518.11
    N,N-dimethylaniline 421.65
    acrylonitrile 466.82
    aniline 818.69
    1,3-propanediol 309.15
    bromobenzene 1217.47
    dibromomethane 1461.46
    1,1,2,2-tetrachloroethane 1734.24
    2-methyl-cyclohexyl acetate 569.97
    tetrabutyl urea 357.39
    diisobutyl methanol 331.49
    2-phenylethanol 567.57
    styrene 530.44
    dioctyl adipate 468.88
    dimethyl sulfate 314.04
    ethyl butyrate 696.04
    methyl lactate 249.31
    butyl lactate 419.99
    diethyl carbonate 443.67
    propanediol butyl ether 438.47
    triethyl orthoformate 572.72
    p-tert-butyltoluene 361.76
    methyl 4-tert-butylbenzoate 552.27
    morpholine 1719.37
    tert-butylamine 515.46
    n-dodecanol 232.54
    dimethoxymethane 771.23
    ethylene carbonate 694.3
    cyrene 332.7
    2-ethoxyethyl acetate 942.33
    2-ethylhexyl acetate 974.55
    1,2,4-trichlorobenzene 957.8
    4-methylpyridine 1324.38
    dibutyl ether 826.29
    2,6-dimethyl-4-heptanol 331.49
    DEF 799.59
    dimethyl isosorbide 957.22
    tetrachloroethylene 1113.8
    eugenol 415.38
    triacetin 803.92
    span 80 542.1
    1,4-butanediol 110.12
    1,1-dichloroethane 1291.29
    2-methyl-1-pentanol 406.85
    methyl formate 214.81
    2-methyl-1-butanol 572.09
    n-decane 151.51
    butyronitrile 676.39
    3,7-dimethyl-1-octanol 492.49
    1-chlorooctane 462.73
    1-chlorotetradecane 192.49
    n-nonane 151.94
    undecane 109.05
    tert-butylcyclohexane 201.13
    cyclooctane 294.13
    cyclopentanol 571.6
    tetrahydropyran 2124.96
    tert-amyl methyl ether 794.86
    2,5,8-trioxanonane 978.69
    1-hexene 533.51
    2-isopropoxyethanol 369.9
    2,2,2-trifluoroethanol 167.01
    methyl butyrate 569.8

    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
Ayou Aydendron barbeyana Mez. (Nectandra globosa Mez.), fam. Lauraceae 2.9%
Boronia megastigma 91771-36-7 Boronia megastigma Nees., fam. Rutaceae 1.2%
Vetiver (Haiti) 84238-29-9 Vetiveria zizanioides Stapf, fam. Poaceae (Gramineae) 0.25%
Pentaceras australe leaf Pentaceras australe (F. Muell.) Benth., fam. Rutaceae 9.5%
Conyza bonariensis (Brazil) Conyza bonariensis (L.) Cronquist, fam. Asteraceae (Compositae) 0.1%
Pichana (Broom) (Argentina) Baccharis spartioides (Hook. et Arn.) Remy, fam. Asteraceae (Compositae) 0.3%