Valeranone

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  • Identifiers

    CAS number
    5090=54-0

    Molecular formula
    C15H26O

    SMILES
    CC(C)[C@H]1CC[C@]2(CCCC(=O)[C@]2(C1)C)C

    Retention indicies (RI)

    • DB5: 1671.5
    • Carbowax: 2145.0

  • Odor profile

    Woody 79.36%
    Herbal 66.69%
    Camphoreous 55.96%
    Mint 48.6%
    Spicy 47.99%
    Fresh 47.55%
    Green 47.42%
    Earthy 46.31%
    Pine 43.82%
    Cedar 41.24%

    Scent© AI

  • Properties

    XLogP3-AA
    4.4

    Molecular weight
    222.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    308°C

    Flash point est.
    116.94 ˚C

  • Synonyms

    • Valeranone
    • Yatamanson
    • 55528-90-0
    • 1803-39-0
    • (4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
    • DTXSID101019196
    • (4aalpha,7beta,8aalpha)-Octahydro-4a,8a-dimethyl-7-(1-methylethyl)-1(2H)-naphthalenone
    • 1(2H)-Naphthalenone, octahydro-4a,8a-dimethyl-7-(1-methylethyl)-, (4aR,7S,8aS)-rel-
    • [4aR,(+)]-3,4,4a,5,6,7,8,8a-Octahydro-4a,8abeta-dimethyl-7alpha-isopropylnaphthalene-1(2H)-one
    • CHEBI:80748
    • DTXCID801477193
    • AKOS040754327
    • Valeranone, (4ar-(4aalpha,7beta,8aalpha))-isomer
    • Valeranone, (4as-(4aalpha,7beta,8aalpha))-isomer
    • Q27149801
    • (4AR,7S,8aS)-7-isopropyl-4a,8a-dimethyloctahydronaphthalen-1(2H)-one
    • (4a alpha,7 beta,8a alpha)-octahydro-4a,8a-dimethyl-7-(1-methylethyl)-1(2H)-naphthalenone

  • Applications

    Valeranone (CAS 5090-54-0) is a natural sesquiterpene ketone occurring in valerian (Valeriana spp.) essential oil, used mainly in perfumery, cosmetics, and pharmacognosy research; in fragrances it imparts a warm woody, slightly herbal–camphoraceous tone that deepens and diffuses woody, grassy, amber, and oriental accords, typically dosed from trace to about 0.05–0.5% depending on the formula and within IFRA compliance; in foods and beverages it may function as a natural flavor ingredient derived from essential oils, subject to local regulations (e.g., FEMA GRAS) and its strong odor requiring very low dosage. In herbal quality control and drug discovery, valeranone serves as a chemical marker for identification, quantification, standardization and provenance of Valeriana oils/extracts by GC–MS/GC–FID, and as a reference standard for retention-index and mass spectral libraries; several in vitro/in vivo studies suggest mild sedative, anti-inflammatory, antimicrobial, antioxidant, and insect-repellent activities of valeranone or valeranone-rich oils, supporting its use as a lead and derivatization scaffold for structure–activity studies, though no approved clinical indications exist. In perfumery practice it also acts as a modifier/fixative that stabilizes volatile top notes and softens animalic nuances in valerian compositions. Technically, valeranone is sparingly soluble in water but readily soluble in ethanol, organic solvents, and oils; it is sensitive to oxidation/light and should be stored tightly closed, protected from light, preferably under inert gas with suitable antioxidants; stability and packaging compatibility should be verified during scale-up. Potential agricultural uses include plant-based insect repellent formulations and use as a semiochemical in chemical ecology research; all applications should follow the SDS, safety regulations, and appropriate labeling.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 359.05
    methanol 307.1
    isopropanol 444.62
    water 1.31
    ethyl acetate 643.97
    n-propanol 399.99
    acetone 764.2
    n-butanol 374.72
    acetonitrile 826.42
    DMF 907.0
    toluene 1000.38
    isobutanol 317.3
    1,4-dioxane 1783.55
    methyl acetate 674.64
    THF 2016.66
    2-butanone 747.92
    n-pentanol 168.04
    sec-butanol 262.63
    n-hexane 34.31
    ethylene glycol 39.19
    NMP 646.41
    cyclohexane 181.96
    DMSO 310.68
    n-butyl acetate 639.31
    n-octanol 165.55
    chloroform 2395.94
    n-propyl acetate 375.76
    acetic acid 255.51
    dichloromethane 1815.74
    cyclohexanone 1303.85
    propylene glycol 71.04
    isopropyl acetate 495.96
    DMAc 572.84
    2-ethoxyethanol 228.49
    isopentanol 336.81
    n-heptane 45.77
    ethyl formate 456.02
    1,2-dichloroethane 984.72
    n-hexanol 364.72
    2-methoxyethanol 453.06
    isobutyl acetate 294.89
    tetrachloromethane 390.18
    n-pentyl acetate 375.43
    transcutol 1111.96
    n-heptanol 190.33
    ethylbenzene 357.76
    MIBK 390.64
    2-propoxyethanol 554.35
    tert-butanol 449.56
    MTBE 494.98
    2-butoxyethanol 331.27
    propionic acid 289.34
    o-xylene 515.0
    formic acid 70.25
    diethyl ether 542.92
    m-xylene 581.17
    p-xylene 549.4
    chlorobenzene 1048.89
    dimethyl carbonate 234.26
    n-octane 20.29
    formamide 173.26
    cyclopentanone 1375.13
    2-pentanone 556.13
    anisole 596.91
    cyclopentyl methyl ether 621.53
    gamma-butyrolactone 1271.53
    1-methoxy-2-propanol 423.21
    pyridine 1662.24
    3-pentanone 423.23
    furfural 1110.74
    n-dodecane 16.37
    diethylene glycol 273.46
    diisopropyl ether 186.82
    tert-amyl alcohol 251.23
    acetylacetone 689.23
    n-hexadecane 20.65
    acetophenone 507.32
    methyl propionate 449.01
    isopentyl acetate 586.82
    trichloroethylene 1968.24
    n-nonanol 152.43
    cyclohexanol 413.77
    benzyl alcohol 373.18
    2-ethylhexanol 226.83
    isooctanol 163.51
    dipropyl ether 294.53
    1,2-dichlorobenzene 821.37
    ethyl lactate 140.62
    propylene carbonate 720.44
    n-methylformamide 405.3
    2-pentanol 222.01
    n-pentane 53.03
    1-propoxy-2-propanol 457.23
    1-methoxy-2-propyl acetate 585.33
    2-(2-methoxypropoxy) propanol 311.81
    mesitylene 364.78
    ε-caprolactone 971.3
    p-cymene 252.21
    epichlorohydrin 1299.17
    1,1,1-trichloroethane 1177.3
    2-aminoethanol 118.4
    morpholine-4-carbaldehyde 892.88
    sulfolane 844.11
    2,2,4-trimethylpentane 31.36
    2-methyltetrahydrofuran 1046.9
    n-hexyl acetate 474.93
    isooctane 33.38
    2-(2-butoxyethoxy)ethanol 417.3
    sec-butyl acetate 297.28
    tert-butyl acetate 517.09
    decalin 69.06
    glycerin 95.05
    diglyme 897.07
    acrylic acid 243.39
    isopropyl myristate 189.53
    n-butyric acid 502.92
    acetyl acetate 507.29
    di(2-ethylhexyl) phthalate 182.25
    ethyl propionate 336.7
    nitromethane 678.6
    1,2-diethoxyethane 554.86
    benzonitrile 869.8
    trioctyl phosphate 121.9
    1-bromopropane 562.76
    gamma-valerolactone 1560.49
    n-decanol 107.36
    triethyl phosphate 181.07
    4-methyl-2-pentanol 166.4
    propionitrile 741.96
    vinylene carbonate 832.17
    1,1,2-trichlorotrifluoroethane 539.93
    DMS 437.6
    cumene 232.97
    2-octanol 131.04
    2-hexanone 358.66
    octyl acetate 217.16
    limonene 286.05
    1,2-dimethoxyethane 658.82
    ethyl orthosilicate 177.93
    tributyl phosphate 151.01
    diacetone alcohol 394.94
    N,N-dimethylaniline 342.53
    acrylonitrile 829.42
    aniline 739.25
    1,3-propanediol 238.63
    bromobenzene 1167.92
    dibromomethane 1093.93
    1,1,2,2-tetrachloroethane 1345.85
    2-methyl-cyclohexyl acetate 340.3
    tetrabutyl urea 181.95
    diisobutyl methanol 166.91
    2-phenylethanol 490.04
    styrene 458.47
    dioctyl adipate 240.79
    dimethyl sulfate 266.65
    ethyl butyrate 425.19
    methyl lactate 179.0
    butyl lactate 250.81
    diethyl carbonate 293.44
    propanediol butyl ether 245.51
    triethyl orthoformate 294.0
    p-tert-butyltoluene 252.95
    methyl 4-tert-butylbenzoate 410.71
    morpholine 1551.18
    tert-butylamine 333.83
    n-dodecanol 79.49
    dimethoxymethane 579.46
    ethylene carbonate 680.56
    cyrene 285.9
    2-ethoxyethyl acetate 521.27
    2-ethylhexyl acetate 447.71
    1,2,4-trichlorobenzene 894.37
    4-methylpyridine 1561.17
    dibutyl ether 247.82
    2,6-dimethyl-4-heptanol 166.91
    DEF 496.23
    dimethyl isosorbide 654.47
    tetrachloroethylene 889.56
    eugenol 365.45
    triacetin 412.55
    span 80 282.72
    1,4-butanediol 67.63
    1,1-dichloroethane 1095.03
    2-methyl-1-pentanol 165.91
    methyl formate 330.9
    2-methyl-1-butanol 258.9
    n-decane 29.97
    butyronitrile 769.93
    3,7-dimethyl-1-octanol 191.78
    1-chlorooctane 144.0
    1-chlorotetradecane 57.73
    n-nonane 27.03
    undecane 21.27
    tert-butylcyclohexane 54.98
    cyclooctane 52.19
    cyclopentanol 426.25
    tetrahydropyran 1512.06
    tert-amyl methyl ether 255.9
    2,5,8-trioxanonane 511.95
    1-hexene 139.69
    2-isopropoxyethanol 196.77
    2,2,2-trifluoroethanol 138.3
    methyl butyrate 438.88

    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
Atractylis Atractylodes lancea (Thunb.) DC. (A. ovata Thunb.; A. chinensis (Bunge)DC) 0.2%
Valerian, root 8008-88-6 Valeriana officinalis L., fam. Valerianaceae 9.0%
Valerian, herb (China) 8008-88-6 Valeriana officinalis L., fam. Valerianaceae 0.1%
Artemisia speciosa (China) Artemisia speciosa (Pamp.) Ling et Y.R. Ling, fam. Asteraceae (Compositae) 2.0%
Neocinnamomum delavayi Neocinnamomum delavayi (L. Lec.) Liou, fam. Lauraceae 0.13%
Salvia cryptantha (Turkey) Salvia cryptantha Montbret et Aucher ex Benth., fam. Lamiaceae (Labiatae) 0.7%
Valeriana javanica root (Indonesia) Valeriana javanica Blume, fam. Valerianaceae 3.2%
Tansy (U.S.A.) 8016-87-3 Tanacetum vulgare L., fam. Asteraceae (Compositae) 0.4%
Nepeta persica (Iran) Nepeta persica Boiss, fam. Lamiaceae (Labiatae) 0.6%
Clary sage (Italy) 2a inflorescense 8016-63-5 Salvia sclarea L., fam. Lamiaceae (Labiatae) 0.79%
Clary sage (Italy) 2b leaf 8016-63-5 Salvia sclarea L., fam. Lamiaceae (Labiatae) 0.54%
Salvia tomentosa (Turkey) leaf Salvia tomentosa Mill., fam. Lamiaceae (Labiatae) 0.5%
Argyranthemum adauctum ssp. adauctum Argyranthemum adauctum ssp.adauctum Humphries, fam.Asteraceae (Compositae) 3.0%