Isovaltrate

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  • Identifiers

    CAS number
    31078-10-1

    Molecular formula
    C22H30O8

    SMILES
    CC(C)CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 44.16%
    Fruity 37.12%
    Herbal 32.25%
    Mint 23.27%
    Cooling 21.04%
    Sweet 20.52%
    Winey 19.69%
    Oily 19.13%
    Lactonic 18.14%
    Tropical 16.51%

     

    Flavor
    Bitter 81.34%
    Bland 26.28%
    Odorless 25.7%
    Fruity 21.92%
    Mild 20.54%
    Sweet-like 20.51%
    Cedarleaf 20.26%
    Parsley 19.69%
    Heather 19.45%
    Broom 19.26%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.13 (neutral)

    Molecular weight
    422.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    418°C

    Flash point

    • 153.97 ˚C est.

  • Synonyms

    • Isovaltrate
    • 31078-10-1
    • DTXSID80185026
    • GlyTouCan:G19813TT
    • RefChem:1048318
    • DTXCID90107517
    • G19813TT
    • 250-454-0
    • Isovaltrate/valtrate
    • [(1S,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
    • ((1S,2'R,6S,7aS)-6-Acetoxy-1-((3-methylbutanoyl)oxy)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-4-yl)methyl 3-methylbutanoate
    • EINECS 250-454-0
    • (1S-(1alpha,6alpha,7beta,7aalpha))-6-Acetoxy-6,7a-dihydro-4-((isovaleryloxy)methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl isovalerate
    • CHEMBL249657
    • SCHEMBL29862101
    • CHEBI:80745
    • FI137857
    • NS00029018
    • Q27149798
    • [(1S,6S,7R,7aS)-6-acetoxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
    • {(1S,2'R,6S,7aS)-6-(Acetyloxy)-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-4-yl}methyl 3-methylbutanoate
    • 31078-10-1

  • Applications

    Isovaltrate (CAS 31078-10-1) is a lactone-type natural product typically encountered as a constituent of valerian-derived extracts. In practical terms, it is primarily evaluated as a chemical intermediate and reference compound for lactone chemistry. It may be used as a minor aroma component or fixative in perfumery and may also find occasional use as a fragrance ingredient in cosmetics/personal care formulations. In pharmaceutical chemistry, it serves as a building block for the synthesis of related lactone derivatives. In industrial manufacturing, it can act as a specialty intermediate for the development of lactone-containing polymers and materials. Its use is niche and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 113.61
    methanol 128.08
    isopropanol 69.93
    water 0.26
    ethyl acetate 102.91
    n-propanol 83.9
    acetone 231.16
    n-butanol 66.01
    acetonitrile 141.43
    DMF 308.28
    toluene 17.83
    isobutanol 55.74
    1,4-dioxane 107.26
    methyl acetate 145.29
    THF 235.55
    2-butanone 175.97
    n-pentanol 57.94
    sec-butanol 69.14
    n-hexane 0.86
    ethylene glycol 31.13
    NMP 395.58
    cyclohexane 1.13
    DMSO 341.4
    n-butyl acetate 59.06
    n-octanol 20.34
    chloroform 362.66
    n-propyl acetate 73.67
    acetic acid 493.29
    dichloromethane 300.46
    cyclohexanone 186.41
    propylene glycol 55.82
    isopropyl acetate 57.13
    DMAc 449.22
    2-ethoxyethanol 149.46
    isopentanol 52.07
    n-heptane 0.5
    ethyl formate 89.54
    1,2-dichloroethane 145.21
    n-hexanol 29.32
    2-methoxyethanol 210.11
    isobutyl acetate 51.05
    tetrachloromethane 20.02
    n-pentyl acetate 47.38
    transcutol 267.75
    n-heptanol 20.4
    ethylbenzene 10.63
    MIBK 57.75
    2-propoxyethanol 142.61
    tert-butanol 50.36
    MTBE 29.87
    2-butoxyethanol 84.21
    propionic acid 165.23
    o-xylene 11.26
    formic acid 217.4
    diethyl ether 35.86
    m-xylene 9.67
    p-xylene 17.72
    chlorobenzene 52.37
    dimethyl carbonate 72.48
    n-octane 0.4
    formamide 219.72
    cyclopentanone 258.02
    2-pentanone 112.32
    anisole 38.59
    cyclopentyl methyl ether 47.89
    gamma-butyrolactone 313.25
    1-methoxy-2-propanol 158.4
    pyridine 138.8
    3-pentanone 83.49
    furfural 209.58
    n-dodecane 0.61
    diethylene glycol 113.97
    diisopropyl ether 6.48
    tert-amyl alcohol 51.77
    acetylacetone 146.63
    n-hexadecane 0.68
    acetophenone 71.11
    methyl propionate 115.69
    isopentyl acetate 54.47
    trichloroethylene 414.07
    n-nonanol 20.31
    cyclohexanol 43.57
    benzyl alcohol 62.65
    2-ethylhexanol 15.81
    isooctanol 17.33
    dipropyl ether 15.42
    1,2-dichlorobenzene 52.44
    ethyl lactate 67.31
    propylene carbonate 152.23
    n-methylformamide 197.25
    2-pentanol 33.69
    n-pentane 0.89
    1-propoxy-2-propanol 81.53
    1-methoxy-2-propyl acetate 79.93
    2-(2-methoxypropoxy) propanol 93.08
    mesitylene 4.86
    ε-caprolactone 181.13
    p-cymene 6.89
    epichlorohydrin 316.89
    1,1,1-trichloroethane 117.42
    2-aminoethanol 66.83
    morpholine-4-carbaldehyde 250.32
    sulfolane 345.97
    2,2,4-trimethylpentane 0.85
    2-methyltetrahydrofuran 117.04
    n-hexyl acetate 64.67
    isooctane 0.43
    2-(2-butoxyethoxy)ethanol 106.61
    sec-butyl acetate 45.12
    tert-butyl acetate 47.13
    decalin 1.15
    glycerin 95.09
    diglyme 168.37
    acrylic acid 181.43
    isopropyl myristate 21.6
    n-butyric acid 164.91
    acetyl acetate 80.52
    di(2-ethylhexyl) phthalate 39.4
    ethyl propionate 60.23
    nitromethane 542.01
    1,2-diethoxyethane 58.19
    benzonitrile 70.62
    trioctyl phosphate 25.1
    1-bromopropane 53.21
    gamma-valerolactone 352.96
    n-decanol 14.1
    triethyl phosphate 29.82
    4-methyl-2-pentanol 19.09
    propionitrile 88.28
    vinylene carbonate 147.67
    1,1,2-trichlorotrifluoroethane 286.9
    DMS 72.05
    cumene 8.09
    2-octanol 12.67
    2-hexanone 82.24
    octyl acetate 33.77
    limonene 8.59
    1,2-dimethoxyethane 143.77
    ethyl orthosilicate 25.19
    tributyl phosphate 33.07
    diacetone alcohol 92.15
    N,N-dimethylaniline 28.79
    acrylonitrile 131.08
    aniline 47.77
    1,3-propanediol 98.22
    bromobenzene 43.85
    dibromomethane 153.53
    1,1,2,2-tetrachloroethane 249.73
    2-methyl-cyclohexyl acetate 43.12
    tetrabutyl urea 45.85
    diisobutyl methanol 8.53
    2-phenylethanol 52.08
    styrene 14.18
    dioctyl adipate 43.07
    dimethyl sulfate 132.51
    ethyl butyrate 42.38
    methyl lactate 95.93
    butyl lactate 60.91
    diethyl carbonate 33.88
    propanediol butyl ether 85.08
    triethyl orthoformate 31.18
    p-tert-butyltoluene 5.57
    methyl 4-tert-butylbenzoate 60.1
    morpholine 162.61
    tert-butylamine 17.29
    n-dodecanol 9.69
    dimethoxymethane 144.05
    ethylene carbonate 115.92
    cyrene 120.87
    2-ethoxyethyl acetate 85.2
    2-ethylhexyl acetate 40.23
    1,2,4-trichlorobenzene 83.7
    4-methylpyridine 116.54
    dibutyl ether 16.85
    2,6-dimethyl-4-heptanol 8.53
    DEF 121.02
    dimethyl isosorbide 129.09
    tetrachloroethylene 129.77
    eugenol 68.13
    triacetin 97.31
    span 80 70.32
    1,4-butanediol 55.1
    1,1-dichloroethane 141.36
    2-methyl-1-pentanol 48.31
    methyl formate 138.72
    2-methyl-1-butanol 54.87
    n-decane 0.91
    butyronitrile 76.89
    3,7-dimethyl-1-octanol 21.47
    1-chlorooctane 7.73
    1-chlorotetradecane 3.28
    n-nonane 0.69
    undecane 0.73
    tert-butylcyclohexane 0.91
    cyclooctane 0.36
    cyclopentanol 70.2
    tetrahydropyran 73.91
    tert-amyl methyl ether 26.87
    2,5,8-trioxanonane 120.37
    1-hexene 6.56
    2-isopropoxyethanol 99.96
    2,2,2-trifluoroethanol 165.33
    methyl butyrate 84.2

    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