Rosmaridiphenol

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  • Identifiers

    CAS number
    91729-95-2

    Molecular formula
    C20H28O3

    SMILES
    CC(C)C1=C(C(=C2C(=C1)CCC3C(C2=O)CCCC3(C)C)O)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 54.59%
    Spicy 51.83%
    Phenolic 51.74%
    Dry 35.38%
    Balsamic 29.46%
    Leathery 28.9%
    Medicinal 28.34%
    Smoky 26.88%
    Amber 26.53%
    Herbal 25.53%

     

    Flavor
    Bitter 67.16%
    Woody 31.83%
    Camphor 26.54%
    Herbal 25.28%
    Spice 22.56%
    Spicy 22.53%
    Cedarleaf 22.24%
    Lovage 21.25%
    Medicinal 20.99%
    Parsley 20.91%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.9

    pKa est.
    8.49 (weak base)

    Molecular weight
    316.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    562°C

    Melting point expt.

    • 182 - 184 °C

    Flash point

    • 190.95 ˚C est.

  • Synonyms

    • Rosmaridiphenol
    • 91729-95-2
    • DTXSID901316936
    • 14,15-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),11,13-trien-2-one
    • 14,15-dihydroxy-7,7-dimethyl-13-(propan-2-yl)tricyclo(9.4.0.0^(3,8))pentadeca-1(11),12,14-trien-2-one
    • 14,15-dihydroxy-7,7-dimethyl-13-(propan-2-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),12,14-trien-2-one
    • 14,15-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo(9.4.0.03,8)pentadeca-1(15),11,13-trien-2-one
    • RefChem:179928
    • DTXCID501746757
    • SCHEMBL20733401
    • SCHEMBL29754238
    • 6,7-Dihydroxy-1,1-dimethyl-8-(propan-2-yl)-1,2,3,4,4a,10,11,11a-octahydro-5H-dibenzo[a,d][7]annulen-5-one
    • 91729-95-2

  • Applications

    Rosmaridiphenol (CAS 91729-95-2) is a phenolic compound derived from rosemary that is commonly considered for several real-world applications, including as a fragrance ingredient in perfumery and household products; it is also evaluated as an antioxidant and stabilizer in cosmetics and personal care formulations; in addition, it may function as a stabilizer/antioxidant in polymers, coatings, and inks used in industrial manufacturing; and it can serve as an intermediate or building block in chemical synthesis, including pharmaceutical or specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 309.44
    methanol 273.6
    isopropanol 242.2
    water 0.17
    ethyl acetate 331.25
    n-propanol 337.86
    acetone 350.3
    n-butanol 311.53
    acetonitrile 99.72
    DMF 717.76
    toluene 215.16
    isobutanol 213.14
    1,4-dioxane 462.69
    methyl acetate 246.44
    THF 847.23
    2-butanone 353.68
    n-pentanol 114.46
    sec-butanol 164.88
    n-hexane 7.44
    ethylene glycol 44.25
    NMP 353.95
    cyclohexane 20.09
    DMSO 413.56
    n-butyl acetate 255.39
    n-octanol 49.17
    chloroform 453.07
    n-propyl acetate 141.02
    acetic acid 152.91
    dichloromethane 386.14
    cyclohexanone 459.68
    propylene glycol 64.19
    isopropyl acetate 279.66
    DMAc 484.64
    2-ethoxyethanol 192.12
    isopentanol 250.66
    n-heptane 4.97
    ethyl formate 136.88
    1,2-dichloroethane 420.32
    n-hexanol 201.96
    2-methoxyethanol 487.65
    isobutyl acetate 118.0
    tetrachloromethane 60.7
    n-pentyl acetate 171.35
    transcutol 532.62
    n-heptanol 86.81
    ethylbenzene 72.51
    MIBK 249.61
    2-propoxyethanol 435.99
    tert-butanol 235.8
    MTBE 252.85
    2-butoxyethanol 204.19
    propionic acid 152.05
    o-xylene 102.33
    formic acid 62.01
    diethyl ether 309.78
    m-xylene 131.05
    p-xylene 82.68
    chlorobenzene 213.33
    dimethyl carbonate 175.91
    n-octane 3.41
    formamide 134.36
    cyclopentanone 549.14
    2-pentanone 366.12
    anisole 146.47
    cyclopentyl methyl ether 331.02
    gamma-butyrolactone 475.48
    1-methoxy-2-propanol 383.59
    pyridine 390.48
    3-pentanone 249.43
    furfural 325.45
    n-dodecane 2.52
    diethylene glycol 266.7
    diisopropyl ether 92.44
    tert-amyl alcohol 156.93
    acetylacetone 356.22
    n-hexadecane 3.11
    acetophenone 144.41
    methyl propionate 285.85
    isopentyl acetate 262.53
    trichloroethylene 609.2
    n-nonanol 50.5
    cyclohexanol 186.75
    benzyl alcohol 133.47
    2-ethylhexanol 88.33
    isooctanol 73.22
    dipropyl ether 93.52
    1,2-dichlorobenzene 177.14
    ethyl lactate 83.38
    propylene carbonate 245.92
    n-methylformamide 292.69
    2-pentanol 157.04
    n-pentane 11.74
    1-propoxy-2-propanol 242.66
    1-methoxy-2-propyl acetate 319.17
    2-(2-methoxypropoxy) propanol 139.09
    mesitylene 70.52
    ε-caprolactone 362.0
    p-cymene 44.83
    epichlorohydrin 628.26
    1,1,1-trichloroethane 271.21
    2-aminoethanol 127.13
    morpholine-4-carbaldehyde 451.68
    sulfolane 484.02
    2,2,4-trimethylpentane 7.61
    2-methyltetrahydrofuran 404.12
    n-hexyl acetate 159.71
    isooctane 7.66
    2-(2-butoxyethoxy)ethanol 223.52
    sec-butyl acetate 121.12
    tert-butyl acetate 298.4
    decalin 9.96
    glycerin 111.68
    diglyme 376.76
    acrylic acid 126.14
    isopropyl myristate 56.29
    n-butyric acid 295.45
    acetyl acetate 174.4
    di(2-ethylhexyl) phthalate 65.99
    ethyl propionate 141.73
    nitromethane 260.69
    1,2-diethoxyethane 221.23
    benzonitrile 150.78
    trioctyl phosphate 50.6
    1-bromopropane 198.48
    gamma-valerolactone 687.36
    n-decanol 36.09
    triethyl phosphate 66.23
    4-methyl-2-pentanol 106.97
    propionitrile 177.49
    vinylene carbonate 246.17
    1,1,2-trichlorotrifluoroethane 325.91
    DMS 176.21
    cumene 47.24
    2-octanol 55.08
    2-hexanone 136.96
    octyl acetate 73.29
    limonene 56.01
    1,2-dimethoxyethane 319.81
    ethyl orthosilicate 67.15
    tributyl phosphate 56.38
    diacetone alcohol 284.01
    N,N-dimethylaniline 89.51
    acrylonitrile 213.75
    aniline 250.82
    1,3-propanediol 265.22
    bromobenzene 202.21
    dibromomethane 260.36
    1,1,2,2-tetrachloroethane 470.64
    2-methyl-cyclohexyl acetate 106.2
    tetrabutyl urea 71.25
    diisobutyl methanol 55.43
    2-phenylethanol 181.31
    styrene 82.42
    dioctyl adipate 76.55
    dimethyl sulfate 234.89
    ethyl butyrate 118.23
    methyl lactate 146.07
    butyl lactate 127.74
    diethyl carbonate 85.46
    propanediol butyl ether 134.29
    triethyl orthoformate 92.42
    p-tert-butyltoluene 48.4
    methyl 4-tert-butylbenzoate 139.66
    morpholine 594.58
    tert-butylamine 124.59
    n-dodecanol 26.39
    dimethoxymethane 553.02
    ethylene carbonate 228.11
    cyrene 141.63
    2-ethoxyethyl acetate 251.44
    2-ethylhexyl acetate 182.88
    1,2,4-trichlorobenzene 194.9
    4-methylpyridine 376.57
    dibutyl ether 58.27
    2,6-dimethyl-4-heptanol 55.43
    DEF 309.28
    dimethyl isosorbide 256.86
    tetrachloroethylene 280.84
    eugenol 138.69
    triacetin 128.94
    span 80 116.65
    1,4-butanediol 63.88
    1,1-dichloroethane 298.04
    2-methyl-1-pentanol 111.17
    methyl formate 196.43
    2-methyl-1-butanol 195.42
    n-decane 4.45
    butyronitrile 184.32
    3,7-dimethyl-1-octanol 61.98
    1-chlorooctane 30.31
    1-chlorotetradecane 11.94
    n-nonane 3.67
    undecane 3.26
    tert-butylcyclohexane 9.11
    cyclooctane 6.76
    cyclopentanol 182.78
    tetrahydropyran 511.15
    tert-amyl methyl ether 152.46
    2,5,8-trioxanonane 210.3
    1-hexene 37.24
    2-isopropoxyethanol 142.62
    2,2,2-trifluoroethanol 74.47
    methyl butyrate 168.61

    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