Didrovaltrate

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  • Identifiers

    CAS number
    18296-45-2

    Molecular formula
    C22H32O8

    SMILES
    CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 42.96%
    Odorless 41.52%
    Herbal 32.22%
    Mint 27.62%
    Cooling 24.0%
    Sweet 23.1%
    Oily 20.77%
    Winey 19.7%
    Lactonic 19.06%
    Fresh 18.69%

     

    Flavor
    Bitter 76.46%
    Fruity 32.9%
    Bland 24.51%
    Odorless 23.08%
    Mild 22.17%
    Cedarleaf 20.85%
    Sweet-like 20.83%
    Parsley 19.98%
    Heather 19.97%
    Broom 19.9%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    6.25 (neutral)

    Molecular weight
    424.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    434°C

    Flash point

    • 159.35 ˚C est.

  • Synonyms

    • Didrovaltrate
    • Didrovaltratum
    • 18296-45-2
    • Dihydrovaltrate
    • Didrovaltrato
    • NSC-335756
    • KEN63D125F
    • DTXSID80171363
    • [(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
    • ((1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro(4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-7,2'-oxirane)-4-yl)methyl 3-methylbutanoate
    • RefChem:34920
    • GlyTouCan:G22060OA
    • DTXCID9093854
    • G22060OA
    • 242-175-8
    • (6-acetyloxy-1-(3-methylbutanoyloxy)spiro(4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-7,2'-oxirane)-4-yl)methyl 3-methylbutanoate
    • Dihydroisovaltrate
    • Didrovaltrate [INN]
    • Isovaltrate, dihydro-
    • Isovalepotriate, dihydro-
    • Dihydroisovaltratum
    • Dihydroisovalepotriate
    • Didrovaltrat
    • Isovaltrate, 4a,5-dihydro-
    • 1,4a,5,7a-Tetrahydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7(6H),2'-oxirane)-4-methanol 6-acetate 1,4-diisovalerate
    • Didrovaltrat [German]
    • Didrovaltratum [INN-Latin]
    • Didrovaltrato [INN-Spanish]
    • CCRIS 2662
    • EINECS 242-175-8
    • NSC 335756
    • BRN 6010565
    • didrovaltratate
    • UNII-KEN63D125F
    • Isovaltrate,5-dihydro-
    • (7S)-6alpha-Acetoxy-1-alpha-isovaleryloxy-4-isovaleryloxymethyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta(c)pyran-7-spiro-2'-oxiran
    • DIDROVALTRATE [MART.]
    • SCHEMBL424675
    • CHEBI:4517
    • CHEMBL550227
    • orb1682769
    • PHHROXLDZHUIGO-PNBTUHDLSA-N
    • HY-N3741
    • NSC335756
    • AKOS040761620
    • LMPR0102070008
    • Butanoic acid, 3-methyl-, (1S,4aS,6S,2'R,7aS)-6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-((3-methyl-1-oxobutoxy)methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl ester
    • Butanoic acid, 3-methyl-, 6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-((3-methyl-1-oxobutoxy)methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl ester, (1S-(1-alpha,4a-alpha,6-alpha,7-beta,7a-alpha))-
    • DA-62856
    • Isovaleric acid, 3,4-diester with 3a,4,5,6-tetrahydro-6-(hydroxymethyl)spiro(benzofuran-2(3H),2'-oxirane)-3,4-diol, 6-acetate
    • XD178328
    • CS-0024137
    • NS00026027
    • C09776
    • Q27106405
    • ((1S,4aS,6S,7R,7aS)-6-Acetoxy-1-((3-methylbutanoyl)oxy)-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-4-yl)methyl 3-methylbutanoate
    • (1S,2'R,4aS,6S,7aS)-6-(Acetyloxy)-4-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-1-yl 3-methylbutanoate
    • 1,5,7a-Tetrahydro-1,6-dihydroxyspiro[cyclopenta[c]pyran-7(6H),2'-oxirane]-4-methanol 6-acetate 1,4-diisovalerate
    • BUTANOIC ACID, 3-METHYL-, (1S,2'R,4AS,6S,7AS)-6-(ACETYLOXY)-4A,5,6,7A-TETRAHYDRO-4-((3-METHYL-1-OXOBUTOXY)METHYL)SPIRO(CYCLOPENTA(C)PYRAN-7(1H),2'-OXIRAN)-1-YL ESTER
    • Butanoic acid, 6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-[(3-methyl-1-oxobutoxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-1-yl ester, [1S-(1.alpha.,4a.alpha.,6.alpha.,7.beta.,7a.alpha.)]-
    • Isovaleric acid,4-diester with 3a,4,5,6-tetrahydro-6-(hydroxymethyl)spiro[benzofuran-2(3H),2'-oxirane-3,4-diol, 6-acetate
    • 18296-45-2

  • Applications

    Didrovaltrate, CAS 18296-45-2, is a natural product constituent belonging to the valepotriate class found in Valeriana officinalis roots. In practice, it is mainly used as an analytical reference standard and quality-control marker for valerian extracts and valerian-derived products such as herbal medicines and dietary supplements. It is also viewed as a synthetic intermediate or building block for related valepotriate derivatives, supporting research and development in organic synthesis. In research contexts, didrovaltrate is used as a test compound in studies of biological activity linked to the nervous system in in vitro and in vivo assays, but only within a research setting and without clinical or therapeutic claims. For quality control, it can be used to develop and optimize analytical methods (e.g., HPLC) to identify and quantify this constituent in herbal samples.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 149.9
    methanol 170.37
    isopropanol 99.2
    water 0.4
    ethyl acetate 122.86
    n-propanol 114.34
    acetone 281.99
    n-butanol 87.16
    acetonitrile 161.87
    DMF 319.67
    toluene 20.89
    isobutanol 75.08
    1,4-dioxane 148.19
    methyl acetate 170.65
    THF 301.98
    2-butanone 215.26
    n-pentanol 78.03
    sec-butanol 93.85
    n-hexane 0.87
    ethylene glycol 37.02
    NMP 409.26
    cyclohexane 1.31
    DMSO 358.29
    n-butyl acetate 72.16
    n-octanol 26.8
    chloroform 423.57
    n-propyl acetate 87.6
    acetic acid 582.39
    dichloromethane 337.74
    cyclohexanone 231.9
    propylene glycol 71.11
    isopropyl acetate 70.66
    DMAc 465.7
    2-ethoxyethanol 193.15
    isopentanol 68.87
    n-heptane 0.52
    ethyl formate 109.3
    1,2-dichloroethane 166.19
    n-hexanol 39.61
    2-methoxyethanol 262.5
    isobutyl acetate 60.72
    tetrachloromethane 22.51
    n-pentyl acetate 59.61
    transcutol 362.28
    n-heptanol 26.6
    ethylbenzene 11.9
    MIBK 70.06
    2-propoxyethanol 178.8
    tert-butanol 67.83
    MTBE 38.21
    2-butoxyethanol 107.32
    propionic acid 193.71
    o-xylene 12.73
    formic acid 258.7
    diethyl ether 44.56
    m-xylene 11.27
    p-xylene 20.54
    chlorobenzene 60.63
    dimethyl carbonate 76.89
    n-octane 0.44
    formamide 255.25
    cyclopentanone 309.67
    2-pentanone 139.18
    anisole 42.71
    cyclopentyl methyl ether 55.45
    gamma-butyrolactone 361.47
    1-methoxy-2-propanol 198.07
    pyridine 158.65
    3-pentanone 97.35
    furfural 244.67
    n-dodecane 0.67
    diethylene glycol 146.42
    diisopropyl ether 7.86
    tert-amyl alcohol 68.39
    acetylacetone 172.05
    n-hexadecane 0.76
    acetophenone 78.59
    methyl propionate 126.48
    isopentyl acetate 66.74
    trichloroethylene 459.98
    n-nonanol 26.33
    cyclohexanol 55.14
    benzyl alcohol 74.43
    2-ethylhexanol 19.24
    isooctanol 22.08
    dipropyl ether 16.56
    1,2-dichlorobenzene 58.38
    ethyl lactate 75.48
    propylene carbonate 173.19
    n-methylformamide 215.69
    2-pentanol 42.39
    n-pentane 0.94
    1-propoxy-2-propanol 98.63
    1-methoxy-2-propyl acetate 96.53
    2-(2-methoxypropoxy) propanol 109.49
    mesitylene 5.53
    ε-caprolactone 218.69
    p-cymene 7.71
    epichlorohydrin 375.62
    1,1,1-trichloroethane 132.2
    2-aminoethanol 84.65
    morpholine-4-carbaldehyde 283.69
    sulfolane 375.34
    2,2,4-trimethylpentane 0.93
    2-methyltetrahydrofuran 146.06
    n-hexyl acetate 80.89
    isooctane 0.49
    2-(2-butoxyethoxy)ethanol 139.5
    sec-butyl acetate 54.22
    tert-butyl acetate 57.39
    decalin 1.25
    glycerin 116.58
    diglyme 212.04
    acrylic acid 206.68
    isopropyl myristate 25.67
    n-butyric acid 203.64
    acetyl acetate 99.32
    di(2-ethylhexyl) phthalate 46.9
    ethyl propionate 67.03
    nitromethane 598.99
    1,2-diethoxyethane 75.91
    benzonitrile 82.88
    trioctyl phosphate 29.97
    1-bromopropane 61.29
    gamma-valerolactone 433.18
    n-decanol 17.88
    triethyl phosphate 32.07
    4-methyl-2-pentanol 24.07
    propionitrile 99.77
    vinylene carbonate 168.18
    1,1,2-trichlorotrifluoroethane 332.91
    DMS 81.94
    cumene 9.04
    2-octanol 16.49
    2-hexanone 97.2
    octyl acetate 40.66
    limonene 9.71
    1,2-dimethoxyethane 173.92
    ethyl orthosilicate 27.64
    tributyl phosphate 38.6
    diacetone alcohol 111.75
    N,N-dimethylaniline 29.83
    acrylonitrile 139.86
    aniline 56.42
    1,3-propanediol 128.4
    bromobenzene 51.21
    dibromomethane 177.23
    1,1,2,2-tetrachloroethane 282.86
    2-methyl-cyclohexyl acetate 49.25
    tetrabutyl urea 52.38
    diisobutyl methanol 10.09
    2-phenylethanol 62.28
    styrene 16.12
    dioctyl adipate 49.67
    dimethyl sulfate 136.41
    ethyl butyrate 47.05
    methyl lactate 106.24
    butyl lactate 71.9
    diethyl carbonate 37.92
    propanediol butyl ether 112.05
    triethyl orthoformate 35.15
    p-tert-butyltoluene 6.19
    methyl 4-tert-butylbenzoate 69.94
    morpholine 211.15
    tert-butylamine 21.14
    n-dodecanol 12.05
    dimethoxymethane 163.07
    ethylene carbonate 135.38
    cyrene 133.56
    2-ethoxyethyl acetate 108.65
    2-ethylhexyl acetate 48.91
    1,2,4-trichlorobenzene 91.32
    4-methylpyridine 135.04
    dibutyl ether 20.55
    2,6-dimethyl-4-heptanol 10.09
    DEF 134.44
    dimethyl isosorbide 147.14
    tetrachloroethylene 148.71
    eugenol 80.04
    triacetin 115.25
    span 80 85.81
    1,4-butanediol 75.06
    1,1-dichloroethane 165.4
    2-methyl-1-pentanol 62.9
    methyl formate 150.4
    2-methyl-1-butanol 71.43
    n-decane 1.04
    butyronitrile 90.55
    3,7-dimethyl-1-octanol 27.55
    1-chlorooctane 9.13
    1-chlorotetradecane 3.7
    n-nonane 0.79
    undecane 0.81
    tert-butylcyclohexane 0.98
    cyclooctane 0.41
    cyclopentanol 90.02
    tetrahydropyran 98.9
    tert-amyl methyl ether 31.63
    2,5,8-trioxanonane 144.1
    1-hexene 7.07
    2-isopropoxyethanol 128.67
    2,2,2-trifluoroethanol 200.62
    methyl butyrate 96.6

    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