Valerenal

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  • Identifiers

    CAS number
    4176-16-3

    Molecular formula
    C15H22O

    SMILES
    C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C=O

  • Odor profile

    Woody 57.76%
    Floral 45.2%
    Aldehydic 42.19%
    Fresh 38.55%
    Green 36.06%
    Ozone 35.63%
    Sweet 33.91%
    Violet 33.03%
    Powdery 32.65%
    Dry 31.86%

    Scent© AI

  • Properties

    XLogP3-AA
    3.2

    Molecular weight
    218.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    336°C

    Flash point est.
    130.86 ˚C

  • Synonyms

    • Valerenal
    • 4176-16-3
    • (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal
    • SCHEMBL399594
    • CHEBI:166676
    • DTXSID201318686
    • LMPR0103040001
    • 2-Propenal, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, (4S-(4alpha(E),7beta,7aalpha))-
    • 2-Propenal,3-[(4s,7r,7ar)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-,(2E)-

  • Applications

    Valerenal (CAS 4176-16-3) is a natural sesquiterpenoid aldehyde found in valerian (Valeriana officinalis) roots, primarily applied for sleep support and mild anxiolysis via modulation of the GABAergic system; in herbal formulations it co-occurs with valerenic acid and valepotriates, contributing to reduced sleep latency, improved sleep quality, and calming effects, and also serves as a chemical marker for raw material standardization; beyond phytomedicine, valerenal is used in pharmacological research to probe GABA-A interactions, anticonvulsant, anti-inflammatory, and antioxidant activities, and in flavor and fragrance chemistry to impart a light herbal-woody note; in food and dietary supplements it influences the aroma–taste profile of valerian extracts, though direct use is often limited by aldehyde reactivity and dosing control; at the product-development level it can act as a precursor for derivative synthesis to enhance stability and pharmacological selectivity, and as a reference standard in LC/GC assays for quantification; safety considerations include dose standardization, avoiding excessive combination with sedatives or alcohol, and compliance with local regulations on flavor additives and botanical constituents.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1105.01
    methanol 1012.62
    isopropanol 975.14
    water 0.33
    ethyl acetate 2063.2
    n-propanol 1162.61
    acetone 2046.36
    n-butanol 949.28
    acetonitrile 1506.09
    DMF 1438.02
    toluene 1922.53
    isobutanol 756.61
    1,4-dioxane 2504.2
    methyl acetate 1474.65
    THF 2786.39
    2-butanone 1879.42
    n-pentanol 365.01
    sec-butanol 598.57
    n-hexane 51.35
    ethylene glycol 87.71
    NMP 756.7
    cyclohexane 182.95
    DMSO 763.16
    n-butyl acetate 1056.03
    n-octanol 137.23
    chloroform 3891.17
    n-propyl acetate 799.35
    acetic acid 452.62
    dichloromethane 3315.72
    cyclohexanone 2036.34
    propylene glycol 144.43
    isopropyl acetate 1201.01
    DMAc 756.45
    2-ethoxyethanol 579.02
    isopentanol 828.81
    n-heptane 26.15
    ethyl formate 825.23
    1,2-dichloroethane 2287.41
    n-hexanol 534.03
    2-methoxyethanol 1218.56
    isobutyl acetate 501.79
    tetrachloromethane 564.04
    n-pentyl acetate 503.34
    transcutol 3268.53
    n-heptanol 191.18
    ethylbenzene 471.92
    MIBK 851.98
    2-propoxyethanol 1025.94
    tert-butanol 865.35
    MTBE 1405.55
    2-butoxyethanol 437.67
    propionic acid 542.22
    o-xylene 634.69
    formic acid 131.76
    diethyl ether 1910.18
    m-xylene 910.18
    p-xylene 518.85
    chlorobenzene 1421.75
    dimethyl carbonate 466.8
    n-octane 11.15
    formamide 307.37
    cyclopentanone 2083.42
    2-pentanone 1583.44
    anisole 844.37
    cyclopentyl methyl ether 1343.44
    gamma-butyrolactone 1847.13
    1-methoxy-2-propanol 945.98
    pyridine 2489.69
    3-pentanone 1171.15
    furfural 1304.55
    n-dodecane 8.55
    diethylene glycol 526.92
    diisopropyl ether 434.13
    tert-amyl alcohol 552.35
    acetylacetone 1323.73
    n-hexadecane 10.85
    acetophenone 616.45
    methyl propionate 1262.57
    isopentyl acetate 926.15
    trichloroethylene 3839.91
    n-nonanol 124.34
    cyclohexanol 746.21
    benzyl alcohol 578.7
    2-ethylhexanol 277.84
    isooctanol 169.6
    dipropyl ether 397.95
    1,2-dichlorobenzene 1017.08
    ethyl lactate 220.43
    propylene carbonate 832.58
    n-methylformamide 865.18
    2-pentanol 525.14
    n-pentane 77.38
    1-propoxy-2-propanol 675.34
    1-methoxy-2-propyl acetate 967.96
    2-(2-methoxypropoxy) propanol 393.67
    mesitylene 458.71
    ε-caprolactone 1462.97
    p-cymene 209.43
    epichlorohydrin 2646.72
    1,1,1-trichloroethane 1972.95
    2-aminoethanol 272.74
    morpholine-4-carbaldehyde 1179.48
    sulfolane 1029.99
    2,2,4-trimethylpentane 39.36
    2-methyltetrahydrofuran 2082.5
    n-hexyl acetate 572.27
    isooctane 42.4
    2-(2-butoxyethoxy)ethanol 631.16
    sec-butyl acetate 572.68
    tert-butyl acetate 946.96
    decalin 67.76
    glycerin 190.35
    diglyme 1326.14
    acrylic acid 385.56
    isopropyl myristate 174.26
    n-butyric acid 1054.17
    acetyl acetate 782.9
    di(2-ethylhexyl) phthalate 179.2
    ethyl propionate 660.71
    nitromethane 1111.26
    1,2-diethoxyethane 1172.66
    benzonitrile 977.09
    trioctyl phosphate 114.26
    1-bromopropane 1331.88
    gamma-valerolactone 2141.76
    n-decanol 86.57
    triethyl phosphate 188.13
    4-methyl-2-pentanol 336.19
    propionitrile 1450.24
    vinylene carbonate 853.64
    1,1,2-trichlorotrifluoroethane 905.57
    DMS 573.67
    cumene 250.28
    2-octanol 117.92
    2-hexanone 664.47
    octyl acetate 204.22
    limonene 237.65
    1,2-dimethoxyethane 1156.09
    ethyl orthosilicate 196.24
    tributyl phosphate 160.25
    diacetone alcohol 695.27
    N,N-dimethylaniline 406.98
    acrylonitrile 1438.66
    aniline 1395.83
    1,3-propanediol 534.29
    bromobenzene 1606.85
    dibromomethane 2225.76
    1,1,2,2-tetrachloroethane 2353.05
    2-methyl-cyclohexyl acetate 343.97
    tetrabutyl urea 169.71
    diisobutyl methanol 180.07
    2-phenylethanol 588.68
    styrene 652.69
    dioctyl adipate 237.02
    dimethyl sulfate 426.76
    ethyl butyrate 529.84
    methyl lactate 314.83
    butyl lactate 314.77
    diethyl carbonate 320.96
    propanediol butyl ether 346.84
    triethyl orthoformate 332.82
    p-tert-butyltoluene 205.22
    methyl 4-tert-butylbenzoate 384.99
    morpholine 2764.52
    tert-butylamine 566.61
    n-dodecanol 63.01
    dimethoxymethane 1406.67
    ethylene carbonate 790.65
    cyrene 316.25
    2-ethoxyethyl acetate 898.2
    2-ethylhexyl acetate 646.99
    1,2,4-trichlorobenzene 1107.51
    4-methylpyridine 2367.93
    dibutyl ether 285.46
    2,6-dimethyl-4-heptanol 180.07
    DEF 1187.18
    dimethyl isosorbide 673.99
    tetrachloroethylene 1555.21
    eugenol 378.29
    triacetin 472.77
    span 80 293.21
    1,4-butanediol 146.14
    1,1-dichloroethane 2493.6
    2-methyl-1-pentanol 366.89
    methyl formate 604.41
    2-methyl-1-butanol 647.13
    n-decane 16.78
    butyronitrile 1335.02
    3,7-dimethyl-1-octanol 188.29
    1-chlorooctane 124.46
    1-chlorotetradecane 38.79
    n-nonane 15.35
    undecane 11.5
    tert-butylcyclohexane 57.05
    cyclooctane 54.06
    cyclopentanol 651.18
    tetrahydropyran 2847.43
    tert-amyl methyl ether 637.14
    2,5,8-trioxanonane 675.61
    1-hexene 265.76
    2-isopropoxyethanol 419.99
    2,2,2-trifluoroethanol 179.06
    methyl butyrate 835.3

    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
Valerian, root 8008-88-6 Valeriana officinalis L., fam. Valerianaceae 8.6%