Isothujol

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  • Identifiers

    CAS number
    20126-29-8

    Molecular formula
    C10H14O

    SMILES
    CC1(C=CC=C(C=C1)CO)C

    Retention indicies (RI)

    • DB5: 1133.0

  • Odor profile

    Herbal 56.94%
    Spicy 56.73%
    Floral 50.04%
    Sweet 48.88%
    Woody 42.82%
    Green 39.88%
    Mint 37.32%
    Fruity 36.8%
    Fresh 32.96%
    Citrus 27.06%

    Scent© AI

  • Properties

    XLogP3-AA
    2.2

    Molecular weight
    150.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    217°C

    Flash point est.
    117.45 ˚C

  • Synonyms

    • Isothujol
    • AKOS006272353
    • Q24817455

  • Applications

    Isothujol (CAS 20126-29-8) is a fragrance and flavor ingredient typically sourced from thuja/cedarleaf essential oil and terpene streams, used to impart a herbal–camphoraceous, slightly woody, clean-mineral facet in fine fragrances, air care, personal care, soaps, and detergents; in foods and beverages, where permitted, it may be applied at very low levels as a supporting note to boost mint, eucalyptus, geranium, or green-leaf tonalities; in R&D it serves as a reference standard, a marker for essential-oil authentication, and an intermediate for constructing thujane-frame odorants; in vitro reports note antimicrobial, insect-repellent, and deodorizing potential, so it is considered in air-freshening and home/fabric-care formulations, with practical use governed by IFRA/local regulations, stability against oxidation/light, and appropriate labeling, packaging, and exposure limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 295.47
    methanol 73.71
    isopropanol 320.72
    water 0.8
    ethyl acetate 293.67
    n-propanol 302.18
    acetone 425.44
    n-butanol 293.99
    acetonitrile 301.4
    DMF 490.48
    toluene 107.11
    isobutanol 231.33
    1,4-dioxane 427.32
    methyl acetate 298.58
    THF 736.65
    2-butanone 395.07
    n-pentanol 121.03
    sec-butanol 244.62
    n-hexane 16.22
    ethylene glycol 54.21
    NMP 340.96
    cyclohexane 31.55
    DMSO 394.08
    n-butyl acetate 199.9
    n-octanol 97.86
    chloroform 565.07
    n-propyl acetate 125.23
    acetic acid 174.57
    dichloromethane 576.77
    cyclohexanone 394.31
    propylene glycol 128.72
    isopropyl acetate 147.37
    DMAc 288.72
    2-ethoxyethanol 156.96
    isopentanol 202.11
    n-heptane 36.84
    ethyl formate 201.34
    1,2-dichloroethane 310.33
    n-hexanol 231.88
    2-methoxyethanol 297.68
    isobutyl acetate 89.28
    tetrachloromethane 86.8
    n-pentyl acetate 101.6
    transcutol 401.85
    n-heptanol 108.59
    ethylbenzene 60.21
    MIBK 152.3
    2-propoxyethanol 277.16
    tert-butanol 315.82
    MTBE 216.74
    2-butoxyethanol 162.18
    propionic acid 205.95
    o-xylene 77.69
    formic acid 44.3
    diethyl ether 214.0
    m-xylene 93.53
    p-xylene 75.11
    chlorobenzene 143.25
    dimethyl carbonate 114.15
    n-octane 13.64
    formamide 84.36
    cyclopentanone 619.45
    2-pentanone 308.63
    anisole 139.12
    cyclopentyl methyl ether 255.39
    gamma-butyrolactone 563.62
    1-methoxy-2-propanol 290.37
    pyridine 271.96
    3-pentanone 210.58
    furfural 330.9
    n-dodecane 12.62
    diethylene glycol 172.65
    diisopropyl ether 64.36
    tert-amyl alcohol 215.13
    acetylacetone 263.58
    n-hexadecane 14.02
    acetophenone 125.08
    methyl propionate 250.2
    isopentyl acetate 165.89
    trichloroethylene 525.76
    n-nonanol 84.46
    cyclohexanol 182.32
    benzyl alcohol 103.14
    2-ethylhexanol 124.55
    isooctanol 85.59
    dipropyl ether 164.53
    1,2-dichlorobenzene 136.02
    ethyl lactate 81.81
    propylene carbonate 273.27
    n-methylformamide 205.34
    2-pentanol 179.73
    n-pentane 23.96
    1-propoxy-2-propanol 215.33
    1-methoxy-2-propyl acetate 187.31
    2-(2-methoxypropoxy) propanol 142.13
    mesitylene 62.72
    ε-caprolactone 277.31
    p-cymene 68.19
    epichlorohydrin 547.01
    1,1,1-trichloroethane 308.99
    2-aminoethanol 125.07
    morpholine-4-carbaldehyde 327.98
    sulfolane 511.73
    2,2,4-trimethylpentane 17.55
    2-methyltetrahydrofuran 464.8
    n-hexyl acetate 149.57
    isooctane 17.05
    2-(2-butoxyethoxy)ethanol 188.83
    sec-butyl acetate 89.43
    tert-butyl acetate 168.55
    decalin 20.62
    glycerin 130.85
    diglyme 298.84
    acrylic acid 151.04
    isopropyl myristate 73.82
    n-butyric acid 293.44
    acetyl acetate 137.82
    di(2-ethylhexyl) phthalate 72.07
    ethyl propionate 129.46
    nitromethane 320.0
    1,2-diethoxyethane 152.72
    benzonitrile 146.54
    trioctyl phosphate 63.51
    1-bromopropane 225.55
    gamma-valerolactone 482.29
    n-decanol 67.67
    triethyl phosphate 72.11
    4-methyl-2-pentanol 95.91
    propionitrile 264.22
    vinylene carbonate 227.34
    1,1,2-trichlorotrifluoroethane 264.24
    DMS 115.0
    cumene 51.83
    2-octanol 68.85
    2-hexanone 137.19
    octyl acetate 88.97
    limonene 100.68
    1,2-dimethoxyethane 241.18
    ethyl orthosilicate 69.2
    tributyl phosphate 66.07
    diacetone alcohol 210.63
    N,N-dimethylaniline 95.31
    acrylonitrile 267.8
    aniline 140.78
    1,3-propanediol 193.94
    bromobenzene 149.25
    dibromomethane 374.03
    1,1,2,2-tetrachloroethane 357.82
    2-methyl-cyclohexyl acetate 117.98
    tetrabutyl urea 85.29
    diisobutyl methanol 84.72
    2-phenylethanol 128.63
    styrene 70.45
    dioctyl adipate 103.39
    dimethyl sulfate 164.4
    ethyl butyrate 144.87
    methyl lactate 119.88
    butyl lactate 95.29
    diethyl carbonate 96.04
    propanediol butyl ether 152.09
    triethyl orthoformate 97.53
    p-tert-butyltoluene 70.69
    methyl 4-tert-butylbenzoate 146.86
    morpholine 474.98
    tert-butylamine 193.18
    n-dodecanol 55.51
    dimethoxymethane 275.84
    ethylene carbonate 186.81
    cyrene 148.5
    2-ethoxyethyl acetate 136.52
    2-ethylhexyl acetate 126.95
    1,2,4-trichlorobenzene 158.29
    4-methylpyridine 235.51
    dibutyl ether 93.04
    2,6-dimethyl-4-heptanol 84.72
    DEF 238.25
    dimethyl isosorbide 251.34
    tetrachloroethylene 195.79
    eugenol 125.23
    triacetin 141.05
    span 80 143.22
    1,4-butanediol 66.84
    1,1-dichloroethane 380.76
    2-methyl-1-pentanol 99.4
    methyl formate 166.85
    2-methyl-1-butanol 185.75
    n-decane 18.76
    butyronitrile 287.31
    3,7-dimethyl-1-octanol 95.87
    1-chlorooctane 67.58
    1-chlorotetradecane 32.29
    n-nonane 18.02
    undecane 15.16
    tert-butylcyclohexane 22.51
    cyclooctane 13.97
    cyclopentanol 253.88
    tetrahydropyran 442.14
    tert-amyl methyl ether 144.65
    2,5,8-trioxanonane 217.06
    1-hexene 63.16
    2-isopropoxyethanol 121.17
    2,2,2-trifluoroethanol 72.34
    methyl butyrate 161.12

    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
Cedarleaf 2 8000-27-9 Thuja occidentalis L., fam. Taxodiaceae 0.5%
Triphasia trifolia Mauritius Triphasia trifolia (Burm. f.), fam. Rutaceae 2.1%
Cupressus macrocarpa leaf (Argentina) Cupressus macrocarpa Hartw., fam. Cupressaceae 0.8%
Sage, dalmatian (Reunion Island) 2 8022-56-8 Salvia officinalis L., fam. Lamiaceae (Labiatae) 0.01%
Tansy (Canada) 1 8016-87-3 Tanacetum vulgare L., fam. Asteraceae (Compositae) 0.4%