Methyl Rosmarinate

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  • Identifiers

    CAS number
    99353-00-1

    Molecular formula
    C19H18O8

    SMILES
    COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 68.7%
    Vanilla 29.01%
    Phenolic 26.52%
    Balsamic 25.98%
    Burnt 25.25%
    Milky 25.18%
    Savory 24.92%
    Spicy 22.09%
    Dairy 19.19%
    Creamy 18.72%

     

    Flavor
    Bitter 72.47%
    Odorless 48.25%
    Bland 34.26%
    Very mild 25.47%
    Mild 25.26%
    Sweet-like 22.7%
    Ethyl benzoate 19.52%
    Orange flower 19.38%
    Parsley 19.37%
    Heather 19.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    9.75 (weak base)

    Molecular weight
    374.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    731°C

    Flash point

    • 252.24 ˚C est.

  • Synonyms

    • Methyl rosmarinate
    • 99353-00-1
    • methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
    • methyl (2R)-3-(3,4-dihydroxyphenyl)-2-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxypropanoate
    • RefChem:158020
    • (R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (E)-3-(3,4-dihydroxyphenyl)acrylate
    • CHEMBL241405
    • Benzenepropanoic acid,a-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-,methyl ester, (aR)-
    • (2R)-3-(3,4-DIHYDROXYPHENYL)-1-METHOXY-1-OXOPROPAN-2-YL (2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE
    • methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoate
    • Methylrosmarinic acid
    • methyl rosmarinic acid
    • methyl-rosmarinic acid
    • (+)-Methyl rosmarinate
    • rosmarinic acid methylester
    • orb1297282
    • SCHEMBL12410151
    • SCHEMBL29404928
    • CHEBI:175804
    • DTXSID901316093
    • HY-N3266
    • BDBM50210054
    • AKOS037515147
    • EBC-463096
    • FM74761
    • AS-83668
    • DA-65392
    • CS-0023747
    • F82128
    • (R,E)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-(3,4-dihydroxyphenyl)acrylate
    • (R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl(E)-3-(3,4-dihydroxyphenyl)acrylate
    • 3-(3,4-dihydroxy-phenyl)-acrylic acid 2-(3,4-dihydroxy-phenyl)-1-methoxy carbonyl-ethyl ester
    • Benzenepropanoic acid, .alpha.-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-, methyl ester, (.alpha.R)-
    • 99353-00-1

  • Applications

    Methyl rosmarinate (CAS 99353-00-1) is primarily used as a fragrance ingredient and a fragrance fixative in perfumery and personal care; it may be incorporated into cosmetics/personal care formulations for scent. It is also considered for use in household products as an odorant/fragrance additive. As a rosmarinic acid derivative, it may be evaluated as an intermediate in chemical synthesis and as a potential antioxidant/stabilizer in polymers or coatings. Its actual use depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 382.35
    methanol 395.07
    isopropanol 303.5
    water 3.25
    ethyl acetate 149.95
    n-propanol 287.18
    acetone 1024.19
    n-butanol 118.44
    acetonitrile 125.3
    DMF 426.4
    toluene 8.54
    isobutanol 79.01
    1,4-dioxane 522.67
    methyl acetate 186.06
    THF 2174.92
    2-butanone 353.67
    n-pentanol 66.89
    sec-butanol 186.11
    n-hexane 0.74
    ethylene glycol 190.82
    NMP 99.65
    cyclohexane 1.92
    DMSO 3138.7
    n-butyl acetate 7.44
    n-octanol 16.55
    chloroform 7.67
    n-propyl acetate 23.53
    acetic acid 334.8
    dichloromethane 13.88
    cyclohexanone 119.1
    propylene glycol 165.52
    isopropyl acetate 52.3
    DMAc 504.97
    2-ethoxyethanol 518.92
    isopentanol 45.27
    n-heptane 1.27
    ethyl formate 69.97
    1,2-dichloroethane 28.47
    n-hexanol 19.5
    2-methoxyethanol 1067.54
    isobutyl acetate 4.29
    tetrachloromethane 0.99
    n-pentyl acetate 11.31
    transcutol 183.93
    n-heptanol 15.24
    ethylbenzene 3.21
    MIBK 35.87
    2-propoxyethanol 134.69
    tert-butanol 267.89
    MTBE 84.32
    2-butoxyethanol 55.05
    propionic acid 125.18
    o-xylene 4.78
    formic acid 259.77
    diethyl ether 157.27
    m-xylene 3.25
    p-xylene 3.01
    chlorobenzene 2.75
    dimethyl carbonate 81.9
    n-octane 1.12
    formamide 740.71
    cyclopentanone 362.08
    2-pentanone 191.97
    anisole 23.86
    cyclopentyl methyl ether 114.61
    gamma-butyrolactone 303.8
    1-methoxy-2-propanol 478.21
    pyridine 113.19
    3-pentanone 97.59
    furfural 73.07
    n-dodecane 0.94
    diethylene glycol 151.97
    diisopropyl ether 10.61
    tert-amyl alcohol 130.32
    acetylacetone 221.91
    n-hexadecane 1.03
    acetophenone 17.4
    methyl propionate 148.15
    isopentyl acetate 5.1
    trichloroethylene 25.93
    n-nonanol 17.6
    cyclohexanol 71.55
    benzyl alcohol 31.01
    2-ethylhexanol 5.39
    isooctanol 8.62
    dipropyl ether 26.6
    1,2-dichlorobenzene 1.54
    ethyl lactate 17.64
    propylene carbonate 26.07
    n-methylformamide 356.81
    2-pentanol 67.94
    n-pentane 1.32
    1-propoxy-2-propanol 54.76
    1-methoxy-2-propyl acetate 22.28
    2-(2-methoxypropoxy) propanol 35.33
    mesitylene 1.68
    ε-caprolactone 72.43
    p-cymene 1.35
    epichlorohydrin 357.67
    1,1,1-trichloroethane 6.55
    2-aminoethanol 267.88
    morpholine-4-carbaldehyde 190.16
    sulfolane 295.93
    2,2,4-trimethylpentane 0.44
    2-methyltetrahydrofuran 361.43
    n-hexyl acetate 15.26
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 70.05
    sec-butyl acetate 11.09
    tert-butyl acetate 42.35
    decalin 0.43
    glycerin 217.26
    diglyme 129.84
    acrylic acid 92.09
    isopropyl myristate 7.09
    n-butyric acid 92.84
    acetyl acetate 37.86
    di(2-ethylhexyl) phthalate 4.77
    ethyl propionate 27.46
    nitromethane 799.73
    1,2-diethoxyethane 57.71
    benzonitrile 6.99
    trioctyl phosphate 4.9
    1-bromopropane 11.89
    gamma-valerolactone 344.25
    n-decanol 13.53
    triethyl phosphate 4.16
    4-methyl-2-pentanol 13.24
    propionitrile 49.47
    vinylene carbonate 17.42
    1,1,2-trichlorotrifluoroethane 98.02
    DMS 12.78
    cumene 1.46
    2-octanol 10.71
    2-hexanone 39.99
    octyl acetate 11.3
    limonene 2.29
    1,2-dimethoxyethane 381.99
    ethyl orthosilicate 4.57
    tributyl phosphate 4.67
    diacetone alcohol 109.86
    N,N-dimethylaniline 10.82
    acrylonitrile 58.12
    aniline 33.74
    1,3-propanediol 381.62
    bromobenzene 1.61
    dibromomethane 7.14
    1,1,2,2-tetrachloroethane 24.69
    2-methyl-cyclohexyl acetate 4.86
    tetrabutyl urea 10.99
    diisobutyl methanol 4.13
    2-phenylethanol 11.85
    styrene 3.95
    dioctyl adipate 10.14
    dimethyl sulfate 87.26
    ethyl butyrate 8.77
    methyl lactate 83.74
    butyl lactate 10.6
    diethyl carbonate 4.69
    propanediol butyl ether 37.33
    triethyl orthoformate 7.52
    p-tert-butyltoluene 1.45
    methyl 4-tert-butylbenzoate 14.88
    morpholine 636.21
    tert-butylamine 46.74
    n-dodecanol 10.19
    dimethoxymethane 690.27
    ethylene carbonate 20.74
    cyrene 39.1
    2-ethoxyethyl acetate 27.58
    2-ethylhexyl acetate 2.76
    1,2,4-trichlorobenzene 3.06
    4-methylpyridine 43.68
    dibutyl ether 18.14
    2,6-dimethyl-4-heptanol 4.13
    DEF 111.73
    dimethyl isosorbide 34.37
    tetrachloroethylene 11.62
    eugenol 14.83
    triacetin 14.97
    span 80 23.42
    1,4-butanediol 121.65
    1,1-dichloroethane 16.04
    2-methyl-1-pentanol 25.39
    methyl formate 263.8
    2-methyl-1-butanol 47.25
    n-decane 1.7
    butyronitrile 35.08
    3,7-dimethyl-1-octanol 8.16
    1-chlorooctane 4.7
    1-chlorotetradecane 2.18
    n-nonane 1.47
    undecane 1.22
    tert-butylcyclohexane 0.29
    cyclooctane 0.67
    cyclopentanol 179.85
    tetrahydropyran 326.28
    tert-amyl methyl ether 51.73
    2,5,8-trioxanonane 90.18
    1-hexene 4.21
    2-isopropoxyethanol 168.34
    2,2,2-trifluoroethanol 85.59
    methyl butyrate 29.46

    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