iso-3-Thujyl acetate

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  • Identifiers

    CAS number
    62181-90-2

    Molecular formula
    C12H20O2

    SMILES
    CC1C2CC2(CC1OC(=O)C)C(C)C

    Retention indicies (RI)

    • DB5: 1305.0

  • Odor profile

    Woody 75.77%
    Herbal 68.39%
    Mint 49.88%
    Fresh 48.89%
    Balsamic 48.68%
    Spicy 47.15%
    Pine 46.41%
    Fruity 43.52%
    Camphoreous 41.41%
    Cooling 37.89%

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  • Properties

    XLogP3-AA
    3.1

    Molecular weight
    196.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    231°C

    Flash point est.
    86.56 ˚C

  • Synonyms

    • iso-3-Thujyl acetate
    • 3-Thujyl acetate
    • Isothujyl acetate
    • 3-thujanol acetate
    • neo-3-thujyl acetate
    • thujanol acetate (3-)
    • Iso-3-Thujyl alcohol, acetate
    • Neo-3-Thujyl alcohol, acetate
    • RYMWIDNPMDLHRP-UHFFFAOYSA-N
    • DTXSID901018192
    • Neo-iso-3-Thujyl alcohol, acetate
    • NS00093947
    • (1R,3R,4R,5S)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-yl acetate-rel-
    • Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, 3-acetate, (1R,3R,4R,5S)-rel-
    • Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, acetate, (1R,3R,4R,5S)-rel-
    • 62181-90-2
    • Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, acetate, (1.alpha.,3.alpha.,4.beta.,5.alpha.)-

  • Applications

    Iso-3-Thujyl acetate (CAS 62181-90-2) is a terpene ester with a fresh herbal–camphoraceous character and light woody–fruity facets, used mainly in perfumery to build and lift herbal and coniferous themes (sage, artemisia, eucalyptus) and to support masculine fougère/chypre/cologne styles; it acts as a top-to-heart modifier that boosts diffusion and cleanliness, smooths harsh terpenes, balances citrus, and enhances perceived naturality when replacing or extending variable essential oils; suitable for fine fragrances and body mists, bar soaps, shower gels and shampoos (good bloom in surfactant systems), deodorants, air care, fabric/room sprays, candles and home fragrancing (wax-compatible, good throw), and green/herbal-scented cleaners and detergents; miscible with ethanol, perfume oils and hydrophobic solvents but only sparingly with water, typically dosed at low levels for nuance, and potentially “naturally derived” when sourced from essential-oil feedstocks, subject to IFRA compliance, formulation stability testing and local labeling requirements.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1133.25
    methanol 1282.77
    isopropanol 1147.93
    water 7.22
    ethyl acetate 1019.41
    n-propanol 981.7
    acetone 1219.88
    n-butanol 858.71
    acetonitrile 921.39
    DMF 1303.65
    toluene 635.71
    isobutanol 810.85
    1,4-dioxane 1915.69
    methyl acetate 1050.0
    THF 2136.19
    2-butanone 976.87
    n-pentanol 430.88
    sec-butanol 758.09
    n-hexane 61.41
    ethylene glycol 332.67
    NMP 653.61
    cyclohexane 141.27
    DMSO 818.1
    n-butyl acetate 502.11
    n-octanol 172.76
    chloroform 2571.77
    n-propyl acetate 479.61
    acetic acid 684.3
    dichloromethane 1744.58
    cyclohexanone 1001.28
    propylene glycol 435.19
    isopropyl acetate 796.38
    DMAc 972.59
    2-ethoxyethanol 720.97
    isopentanol 769.27
    n-heptane 23.78
    ethyl formate 522.72
    1,2-dichloroethane 1230.09
    n-hexanol 483.58
    2-methoxyethanol 1357.83
    isobutyl acetate 389.88
    tetrachloromethane 445.82
    n-pentyl acetate 296.7
    transcutol 1490.06
    n-heptanol 201.98
    ethylbenzene 308.52
    MIBK 564.46
    2-propoxyethanol 920.09
    tert-butanol 1083.31
    MTBE 1225.5
    2-butoxyethanol 455.63
    propionic acid 629.67
    o-xylene 352.97
    formic acid 364.95
    diethyl ether 1006.09
    m-xylene 406.91
    p-xylene 445.49
    chlorobenzene 779.89
    dimethyl carbonate 414.05
    n-octane 12.03
    formamide 581.59
    cyclopentanone 1167.64
    2-pentanone 800.3
    anisole 673.84
    cyclopentyl methyl ether 787.08
    gamma-butyrolactone 1232.3
    1-methoxy-2-propanol 1062.76
    pyridine 1213.17
    3-pentanone 597.79
    furfural 1035.65
    n-dodecane 10.68
    diethylene glycol 766.54
    diisopropyl ether 322.46
    tert-amyl alcohol 743.39
    acetylacetone 946.45
    n-hexadecane 12.88
    acetophenone 473.86
    methyl propionate 746.13
    isopentyl acetate 531.16
    trichloroethylene 2014.03
    n-nonanol 159.97
    cyclohexanol 602.92
    benzyl alcohol 456.45
    2-ethylhexanol 212.17
    isooctanol 169.77
    dipropyl ether 222.95
    1,2-dichlorobenzene 623.84
    ethyl lactate 232.12
    propylene carbonate 704.64
    n-methylformamide 773.42
    2-pentanol 555.65
    n-pentane 76.4
    1-propoxy-2-propanol 511.31
    1-methoxy-2-propyl acetate 649.05
    2-(2-methoxypropoxy) propanol 379.85
    mesitylene 257.57
    ε-caprolactone 872.48
    p-cymene 134.32
    epichlorohydrin 1680.4
    1,1,1-trichloroethane 1299.88
    2-aminoethanol 588.78
    morpholine-4-carbaldehyde 986.94
    sulfolane 934.35
    2,2,4-trimethylpentane 51.32
    2-methyltetrahydrofuran 1313.69
    n-hexyl acetate 417.38
    isooctane 44.43
    2-(2-butoxyethoxy)ethanol 508.52
    sec-butyl acetate 435.91
    tert-butyl acetate 705.45
    decalin 66.03
    glycerin 494.54
    diglyme 986.37
    acrylic acid 536.51
    isopropyl myristate 152.11
    n-butyric acid 756.06
    acetyl acetate 683.6
    di(2-ethylhexyl) phthalate 160.5
    ethyl propionate 438.8
    nitromethane 1105.31
    1,2-diethoxyethane 521.08
    benzonitrile 604.05
    trioctyl phosphate 105.09
    1-bromopropane 755.83
    gamma-valerolactone 1417.41
    n-decanol 110.39
    triethyl phosphate 155.17
    4-methyl-2-pentanol 369.75
    propionitrile 850.66
    vinylene carbonate 684.03
    1,1,2-trichlorotrifluoroethane 981.0
    DMS 496.85
    cumene 207.21
    2-octanol 141.37
    2-hexanone 451.35
    octyl acetate 175.95
    limonene 163.91
    1,2-dimethoxyethane 1141.32
    ethyl orthosilicate 156.44
    tributyl phosphate 135.67
    diacetone alcohol 648.41
    N,N-dimethylaniline 356.01
    acrylonitrile 903.26
    aniline 717.73
    1,3-propanediol 813.69
    bromobenzene 812.27
    dibromomethane 1214.47
    1,1,2,2-tetrachloroethane 1682.8
    2-methyl-cyclohexyl acetate 256.25
    tetrabutyl urea 147.96
    diisobutyl methanol 151.46
    2-phenylethanol 460.84
    styrene 370.9
    dioctyl adipate 188.67
    dimethyl sulfate 494.15
    ethyl butyrate 293.43
    methyl lactate 394.09
    butyl lactate 247.5
    diethyl carbonate 231.62
    propanediol butyl ether 390.94
    triethyl orthoformate 222.79
    p-tert-butyltoluene 138.68
    methyl 4-tert-butylbenzoate 339.04
    morpholine 1924.96
    tert-butylamine 692.37
    n-dodecanol 79.92
    dimethoxymethane 1026.82
    ethylene carbonate 636.79
    cyrene 329.41
    2-ethoxyethyl acetate 489.07
    2-ethylhexyl acetate 388.52
    1,2,4-trichlorobenzene 736.91
    4-methylpyridine 1172.27
    dibutyl ether 201.8
    2,6-dimethyl-4-heptanol 151.46
    DEF 614.7
    dimethyl isosorbide 534.54
    tetrachloroethylene 1111.69
    eugenol 331.71
    triacetin 382.46
    span 80 275.72
    1,4-butanediol 297.23
    1,1-dichloroethane 1469.06
    2-methyl-1-pentanol 406.88
    methyl formate 585.89
    2-methyl-1-butanol 644.1
    n-decane 18.55
    butyronitrile 740.74
    3,7-dimethyl-1-octanol 216.75
    1-chlorooctane 112.86
    1-chlorotetradecane 42.89
    n-nonane 16.42
    undecane 13.46
    tert-butylcyclohexane 61.85
    cyclooctane 41.15
    cyclopentanol 671.01
    tetrahydropyran 1555.23
    tert-amyl methyl ether 631.44
    2,5,8-trioxanonane 540.87
    1-hexene 242.34
    2-isopropoxyethanol 521.1
    2,2,2-trifluoroethanol 397.78
    methyl butyrate 520.61

    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
Marjoram, sweet 4a historical solvent extract 8015-01-8 Majorana hortensis Moench, Origanum majorana L., fam. Lamiaceae (Labiatae) 1.3%
Marjoram, sweet 4b standard essential oil 8015-01-8 Majorana hortensis Moench, Origanum majorana L., fam. Lamiaceae (Labiatae) 1.5%
Marjoram, sweet 4c standard solvent extract 8015-01-8 Majorana hortensis Moench, Origanum majorana L., fam. Lamiaceae (Labiatae) 0.9%