cis-3,4,4a,5,8,8a-Hexahydro-3,3,6,7-tetramethyl-1H-2-benzopyran

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  • Identifiers

    CAS number
    94022-02-3

    Molecular formula
    C13H22O

    SMILES
    CC1=C(C[C@@H]2COC(C[C@@H]2C1)(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 65.03%
    Spicy 60.11%
    Woody 57.68%
    Citrus 52.61%
    Fresh 46.85%
    Terpenic 40.54%
    Lemon 38.53%
    Mint 36.7%
    Earthy 35.41%
    Sweet 33.47%

     

    Flavor
    Woody 42.26%
    Wood 34.68%
    Earthy 33.78%
    Spicy 30.45%
    Herbal 29.64%
    Sweet 29.34%
    Camphor 27.77%
    Dry 27.24%
    Spice 26.38%
    Mint 26.16%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    9.85 (weak base)

    Molecular weight
    194.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    252°C

    Flash point

    • 84.24 ˚C est.

  • Synonyms

    • EINECS 301-494-3
    • cis-3,4,4a,5,8,8a-Hexahydro-3,3,6,7-tetramethyl-1H-2-benzopyran
    • 94022-02-3
    • DTXSID90240256
    • RZLXGTKIGFFSMN-NWDGAFQWSA-N
    • (4aS,8aS)-3,3,6,7-tetramethyl-3,4,4a,5,8,8a-hexahydro-1H-2-benzopyran
    • 94022-02-3

  • Applications

    cis-3,4,4a,5,8,8a-Hexahydro-3,3,6,7-tetramethyl-1H-2-benzopyran (CAS 94022-02-3) is typically used as a fragrance ingredient and an aromatic intermediate in aroma-chemical synthesis; in practice it can serve as an odorant or fixative in perfumery and may be incorporated into cosmetics and personal care products as a scent component. It may also function as an intermediate for the synthesis of additional aroma compounds in industrial manufacturing. In consumer cleaning and household products, it can appear as a fragrance ingredient. Where regulatory allowances permit, it may be evaluated or used as a flavor/aroma additive in food processing. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 405.34
    methanol 343.28
    isopropanol 430.02
    water 3.05
    ethyl acetate 722.12
    n-propanol 410.83
    acetone 505.52
    n-butanol 457.16
    acetonitrile 558.12
    DMF 366.59
    toluene 755.72
    isobutanol 336.85
    1,4-dioxane 1515.46
    methyl acetate 623.3
    THF 1170.73
    2-butanone 543.44
    n-pentanol 260.28
    sec-butanol 340.03
    n-hexane 158.18
    ethylene glycol 69.45
    NMP 332.76
    cyclohexane 361.24
    DMSO 239.67
    n-butyl acetate 617.67
    n-octanol 285.5
    chloroform 2343.24
    n-propyl acetate 335.48
    acetic acid 291.56
    dichloromethane 1478.5
    cyclohexanone 751.19
    propylene glycol 115.49
    isopropyl acetate 461.06
    DMAc 465.48
    2-ethoxyethanol 337.21
    isopentanol 403.74
    n-heptane 166.05
    ethyl formate 333.06
    1,2-dichloroethane 751.27
    n-hexanol 593.82
    2-methoxyethanol 490.04
    isobutyl acetate 291.44
    tetrachloromethane 465.03
    n-pentyl acetate 361.44
    transcutol 1605.17
    n-heptanol 276.21
    ethylbenzene 323.55
    MIBK 318.91
    2-propoxyethanol 710.73
    tert-butanol 474.07
    MTBE 602.46
    2-butoxyethanol 415.0
    propionic acid 308.55
    o-xylene 422.41
    formic acid 86.11
    diethyl ether 722.95
    m-xylene 464.31
    p-xylene 451.22
    chlorobenzene 692.97
    dimethyl carbonate 204.02
    n-octane 62.78
    formamide 131.11
    cyclopentanone 632.63
    2-pentanone 453.17
    anisole 500.21
    cyclopentyl methyl ether 631.39
    gamma-butyrolactone 615.92
    1-methoxy-2-propanol 422.35
    pyridine 931.04
    3-pentanone 441.93
    furfural 659.48
    n-dodecane 53.58
    diethylene glycol 378.88
    diisopropyl ether 269.21
    tert-amyl alcohol 341.48
    acetylacetone 480.98
    n-hexadecane 61.96
    acetophenone 393.45
    methyl propionate 438.98
    isopentyl acetate 557.73
    trichloroethylene 1387.66
    n-nonanol 270.12
    cyclohexanol 474.26
    benzyl alcohol 321.38
    2-ethylhexanol 372.26
    isooctanol 222.26
    dipropyl ether 505.89
    1,2-dichlorobenzene 592.3
    ethyl lactate 154.84
    propylene carbonate 441.37
    n-methylformamide 221.59
    2-pentanol 309.14
    n-pentane 176.01
    1-propoxy-2-propanol 521.8
    1-methoxy-2-propyl acetate 566.03
    2-(2-methoxypropoxy) propanol 396.66
    mesitylene 300.96
    ε-caprolactone 697.07
    p-cymene 265.12
    epichlorohydrin 839.52
    1,1,1-trichloroethane 1027.42
    2-aminoethanol 174.89
    morpholine-4-carbaldehyde 683.02
    sulfolane 462.88
    2,2,4-trimethylpentane 79.05
    2-methyltetrahydrofuran 948.68
    n-hexyl acetate 563.62
    isooctane 65.3
    2-(2-butoxyethoxy)ethanol 569.7
    sec-butyl acetate 302.53
    tert-butyl acetate 420.01
    decalin 132.95
    glycerin 137.34
    diglyme 1077.07
    acrylic acid 237.92
    isopropyl myristate 237.94
    n-butyric acid 481.87
    acetyl acetate 493.91
    di(2-ethylhexyl) phthalate 202.55
    ethyl propionate 346.98
    nitromethane 466.88
    1,2-diethoxyethane 756.38
    benzonitrile 534.66
    trioctyl phosphate 140.19
    1-bromopropane 631.54
    gamma-valerolactone 901.78
    n-decanol 203.29
    triethyl phosphate 216.64
    4-methyl-2-pentanol 222.35
    propionitrile 524.9
    vinylene carbonate 493.81
    1,1,2-trichlorotrifluoroethane 486.65
    DMS 414.94
    cumene 230.2
    2-octanol 180.13
    2-hexanone 323.95
    octyl acetate 291.29
    limonene 334.92
    1,2-dimethoxyethane 659.35
    ethyl orthosilicate 223.43
    tributyl phosphate 190.24
    diacetone alcohol 326.87
    N,N-dimethylaniline 303.29
    acrylonitrile 485.13
    aniline 582.57
    1,3-propanediol 265.14
    bromobenzene 795.45
    dibromomethane 1042.19
    1,1,2,2-tetrachloroethane 1195.56
    2-methyl-cyclohexyl acetate 339.21
    tetrabutyl urea 206.39
    diisobutyl methanol 207.77
    2-phenylethanol 421.79
    styrene 385.3
    dioctyl adipate 280.29
    dimethyl sulfate 206.78
    ethyl butyrate 420.4
    methyl lactate 173.68
    butyl lactate 252.84
    diethyl carbonate 303.01
    propanediol butyl ether 302.42
    triethyl orthoformate 345.51
    p-tert-butyltoluene 262.54
    methyl 4-tert-butylbenzoate 361.37
    morpholine 1216.69
    tert-butylamine 400.84
    n-dodecanol 158.15
    dimethoxymethane 446.39
    ethylene carbonate 463.96
    cyrene 240.42
    2-ethoxyethyl acetate 524.21
    2-ethylhexyl acetate 496.22
    1,2,4-trichlorobenzene 667.88
    4-methylpyridine 900.55
    dibutyl ether 447.02
    2,6-dimethyl-4-heptanol 207.77
    DEF 427.95
    dimethyl isosorbide 616.28
    tetrachloroethylene 793.31
    eugenol 313.13
    triacetin 519.19
    span 80 334.34
    1,4-butanediol 104.69
    1,1-dichloroethane 932.84
    2-methyl-1-pentanol 251.42
    methyl formate 178.33
    2-methyl-1-butanol 338.26
    n-decane 89.11
    butyronitrile 552.78
    3,7-dimethyl-1-octanol 295.94
    1-chlorooctane 267.68
    1-chlorotetradecane 117.05
    n-nonane 83.99
    undecane 66.19
    tert-butylcyclohexane 112.39
    cyclooctane 142.54
    cyclopentanol 367.22
    tetrahydropyran 1315.02
    tert-amyl methyl ether 402.71
    2,5,8-trioxanonane 659.61
    1-hexene 320.1
    2-isopropoxyethanol 279.66
    2,2,2-trifluoroethanol 139.03
    methyl butyrate 372.55

    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