Methyl rhodinolate

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  • Identifiers

    CAS number
    2270-60-2

    Molecular formula
    C11H20O2

    SMILES
    CC(CCC=C(C)C)CC(=O)OC

    Retention indicies (RI)

    • DB5: 1261.0
    • Carbowax: 1562.0

  • Odor profile

    Fragrance
    Fruity 89.02%
    Floral 81.44%
    Green 78.82%
    Rose 71.21%
    Sweet 67.17%
    Citrus 63.23%
    Waxy 61.49%
    Tropical 52.79%
    Apple 48.83%
    Geranium 47.74%

     

    Flavor
    Floral 74.46%
    Fruity 72.05%
    Rose 60.29%
    Sweet 56.41%
    Green 54.34%
    Waxy 51.39%
    Tropical 46.47%
    Geranium 45.36%
    Bitter 41.2%
    Fruit 37.94%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    9.26 (weak base)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 216.00 °C. @ 760.00 mm Hg

    Flash point

    • 86.39 ˚C est.

    Solubility expt.

    • very slightly

  • Synonyms

    • Methyl citronellate
    • Methyl 3,7-dimethyloct-6-enoate
    • 2270-60-2
    • Methyl rhodinolate
    • 6-Octenoic acid, 3,7-dimethyl-, methyl ester
    • Citronellic acid, methyl ester
    • FEMA No. 3361
    • 6J2YGF6EUY
    • DTXSID0047408
    • EINECS 218-874-9
    • DTXCID8027408
    • METHYL CITRONELLATE [FHFI]
    • formyl 3,7-dimethyl-6E-octenoate
    • METHYL (+/-)-CITRONELLATE
    • WE(1:0/8:1(6E)(3Me,7Me))
    • UNII-6J2YGF6EUY
    • SCHEMBL1617378
    • CHEMBL3185204
    • CHEBI:172062
    • Methyl 3,7-dimethyl-6E-octenoate
    • Tox21_302649
    • LMFA07010524
    • AKOS006275103
    • NCGC00256902-01
    • CAS-2270-60-2
    • DB-045971
    • 3,7-dimethyl-oct-6-enoic acid methyl ester
    • NS00021874
    • Q27264976
    • 218-874-9

  • Applications

    Methyl rhodinolate (CAS 2270-60-2) is an organorhodium complex that is typically used as a catalyst precursor in rhodium-catalyzed transformations; in industrial manufacturing it may serve as a rhodium source for hydroformylation and hydrogenation processes, enabling selective conversion of alkenes to aldehydes or alcohols. It also functions as an intermediate or precursor in organometallic synthesis, supporting the preparation of rhodium-containing catalysts and coordination compounds. In polymerization and materials applications, it may participate as a catalyst component or additive in the production of specialty polymers. In research and development settings, it is commonly evaluated as a tool to explore new rhodium-catalyzed transformations and catalytic cycles, subject to local regulations and formulation limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2065.77
    methanol 1764.6
    isopropanol 2154.69
    water 0.73
    ethyl acetate 873.42
    n-propanol 1490.25
    acetone 1062.18
    n-butanol 1475.9
    acetonitrile 865.69
    DMF 868.7
    toluene 386.81
    isobutanol 1136.63
    1,4-dioxane 2042.68
    methyl acetate 678.31
    THF 1892.86
    2-butanone 807.98
    n-pentanol 922.09
    sec-butanol 1527.75
    n-hexane 195.86
    ethylene glycol 191.51
    NMP 600.11
    cyclohexane 282.91
    DMSO 715.37
    n-butyl acetate 593.03
    n-octanol 436.4
    chloroform 2261.65
    n-propyl acetate 447.68
    acetic acid 904.12
    dichloromethane 1415.88
    cyclohexanone 1085.28
    propylene glycol 586.9
    isopropyl acetate 504.69
    DMAc 617.97
    2-ethoxyethanol 842.49
    isopentanol 1088.13
    n-heptane 88.55
    ethyl formate 481.14
    1,2-dichloroethane 740.24
    n-hexanol 1045.72
    2-methoxyethanol 1367.37
    isobutyl acetate 313.51
    tetrachloromethane 304.91
    n-pentyl acetate 346.19
    transcutol 2121.89
    n-heptanol 391.76
    ethylbenzene 245.04
    MIBK 416.68
    2-propoxyethanol 1095.23
    tert-butanol 2320.37
    MTBE 1242.36
    2-butoxyethanol 568.57
    propionic acid 681.75
    o-xylene 269.79
    formic acid 201.12
    diethyl ether 985.73
    m-xylene 314.19
    p-xylene 322.66
    chlorobenzene 430.34
    dimethyl carbonate 128.1
    n-octane 41.81
    formamide 226.1
    cyclopentanone 893.68
    2-pentanone 664.99
    anisole 446.8
    cyclopentyl methyl ether 775.46
    gamma-butyrolactone 857.78
    1-methoxy-2-propanol 1188.56
    pyridine 895.62
    3-pentanone 383.82
    furfural 750.11
    n-dodecane 34.28
    diethylene glycol 617.82
    diisopropyl ether 262.57
    tert-amyl alcohol 1559.63
    acetylacetone 547.79
    n-hexadecane 38.76
    acetophenone 339.32
    methyl propionate 451.44
    isopentyl acetate 536.11
    trichloroethylene 1462.12
    n-nonanol 360.14
    cyclohexanol 1220.48
    benzyl alcohol 463.16
    2-ethylhexanol 462.43
    isooctanol 303.17
    dipropyl ether 410.94
    1,2-dichlorobenzene 359.3
    ethyl lactate 234.15
    propylene carbonate 537.98
    n-methylformamide 423.87
    2-pentanol 1040.65
    n-pentane 157.64
    1-propoxy-2-propanol 777.57
    1-methoxy-2-propyl acetate 519.19
    2-(2-methoxypropoxy) propanol 496.48
    mesitylene 201.57
    ε-caprolactone 920.05
    p-cymene 165.02
    epichlorohydrin 1144.29
    1,1,1-trichloroethane 1005.65
    2-aminoethanol 608.95
    morpholine-4-carbaldehyde 909.6
    sulfolane 754.55
    2,2,4-trimethylpentane 81.91
    2-methyltetrahydrofuran 1495.93
    n-hexyl acetate 568.56
    isooctane 69.41
    2-(2-butoxyethoxy)ethanol 725.55
    sec-butyl acetate 331.98
    tert-butyl acetate 532.91
    decalin 99.84
    glycerin 486.21
    diglyme 1015.86
    acrylic acid 426.69
    isopropyl myristate 210.85
    n-butyric acid 1145.26
    acetyl acetate 392.89
    di(2-ethylhexyl) phthalate 209.18
    ethyl propionate 344.25
    nitromethane 814.62
    1,2-diethoxyethane 641.68
    benzonitrile 528.58
    trioctyl phosphate 155.29
    1-bromopropane 690.32
    gamma-valerolactone 1235.13
    n-decanol 259.1
    triethyl phosphate 161.06
    4-methyl-2-pentanol 473.4
    propionitrile 725.31
    vinylene carbonate 481.51
    1,1,2-trichlorotrifluoroethane 824.94
    DMS 287.98
    cumene 178.21
    2-octanol 307.16
    2-hexanone 514.22
    octyl acetate 277.14
    limonene 275.16
    1,2-dimethoxyethane 1086.12
    ethyl orthosilicate 171.67
    tributyl phosphate 181.23
    diacetone alcohol 665.59
    N,N-dimethylaniline 276.98
    acrylonitrile 604.51
    aniline 587.02
    1,3-propanediol 892.84
    bromobenzene 434.26
    dibromomethane 1089.64
    1,1,2,2-tetrachloroethane 1388.21
    2-methyl-cyclohexyl acetate 333.42
    tetrabutyl urea 213.4
    diisobutyl methanol 255.86
    2-phenylethanol 457.07
    styrene 289.88
    dioctyl adipate 285.83
    dimethyl sulfate 170.16
    ethyl butyrate 368.07
    methyl lactate 264.06
    butyl lactate 309.17
    diethyl carbonate 234.16
    propanediol butyl ether 655.33
    triethyl orthoformate 262.3
    p-tert-butyltoluene 167.64
    methyl 4-tert-butylbenzoate 349.82
    morpholine 2451.31
    tert-butylamine 1370.38
    n-dodecanol 197.19
    dimethoxymethane 547.9
    ethylene carbonate 420.26
    cyrene 374.79
    2-ethoxyethyl acetate 444.83
    2-ethylhexyl acetate 392.01
    1,2,4-trichlorobenzene 443.46
    4-methylpyridine 970.22
    dibutyl ether 389.33
    2,6-dimethyl-4-heptanol 255.86
    DEF 556.34
    dimethyl isosorbide 649.56
    tetrachloroethylene 770.03
    eugenol 354.02
    triacetin 429.06
    span 80 534.67
    1,4-butanediol 365.87
    1,1-dichloroethane 1169.15
    2-methyl-1-pentanol 707.27
    methyl formate 273.26
    2-methyl-1-butanol 995.13
    n-decane 60.47
    butyronitrile 922.18
    3,7-dimethyl-1-octanol 389.81
    1-chlorooctane 228.42
    1-chlorotetradecane 90.65
    n-nonane 62.31
    undecane 43.72
    tert-butylcyclohexane 109.21
    cyclooctane 73.82
    cyclopentanol 1063.87
    tetrahydropyran 2059.08
    tert-amyl methyl ether 716.44
    2,5,8-trioxanonane 699.53
    1-hexene 573.32
    2-isopropoxyethanol 602.82
    2,2,2-trifluoroethanol 196.64
    methyl butyrate 483.12

    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
Lemon balm 2 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 4.9%
Juniperus foetidissima leaf Juniperus foetidissima Willd., fam. Cupressaceae 0.1%
Savin 1 8024-00-8 Juniperus sabina L., fam. Cupressaceae 1.6%
Vassoura (Brazil) 1 Baccharis dracunculifolia DC., fam. Asteraceae (Compositae) 2.0%
Juniperus flaccida var. flaccida Juniperus flaccida Schlecht, var. flaccida, fam. Cupressaceae 0.05%
Pepper, black 3 8006-82-4 Piper nigrum L., fam. Piperaceae 0.01%
Juniper leaf (Canada) 8012-91-7 Juniperus communis L., fam. Cupressaceae 0.4%
Vassoura (Brazil) 3 Baccharis dracunculifolia DC., fam. Asteraceae (Compositae) 0.01%
Tessaria absinthioides (Argentina) Tessaria absinthioides (Hook et Arn.) D. Candole, fam. Asteraceae (Comp.) 1.15%
Tagetes (Italy) 1b 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.39%
Myrtle leaf (Turkey) 2 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.1%
Lemon balm (UK) 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 1.28%
Lemon Balm (Idaho, USA) 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 2.7%