Valeraldehyde dibutyl acetal

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  • Identifiers

    CAS number
    13112-65-7

    Molecular formula
    C13H28O2

    SMILES
    CCCCC(OCCCC)OCCCC

  • Odor profile

    Green 93.56%
    Cognac 70.72%
    Alcoholic 68.96%
    Fermented 59.04%
    Apple 58.1%
    Ethereal 55.27%
    Oily 49.13%
    Cocoa 38.77%
    Malty 37.89%
    Herbal 36.57%

    Scent© AI

  • Properties

    XLogP3-AA
    4.4

    Molecular weight
    216.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 251.00 to 252.00 °C. @ 760.00 mm Hg

    Flash point est.
    90.62 ˚C

    Solubility expt.

    • Insoluble in water; soluble in organic solvents
    • Soluble (in ethanol)

  • Synonyms

    • Valeraldehyde dibutyl acetal
    • 1,1-Dibutoxypentane
    • Pentanal dibutyl acetal
    • 13112-65-7
    • Pentane, 1,1-dibutoxy-
    • Valeraldehyde, dibutyl acetal
    • FEMA no. 4375
    • UNII-FNB1D5PS4H
    • FNB1D5PS4H
    • DTXSID50156905
    • SCHEMBL7531962
    • DTXCID0079396
    • CHEBI:173624
    • AS-82528
    • E77660
    • Q27278089

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12424.43
    methanol 8445.39
    isopropanol 13907.53
    water 0.89
    ethyl acetate 20282.83
    n-propanol 12171.99
    acetone 20215.96
    n-butanol 14130.85
    acetonitrile 12779.68
    DMF 10413.14
    toluene 10471.83
    isobutanol 12634.21
    1,4-dioxane 20202.06
    methyl acetate 11166.62
    THF 22442.98
    2-butanone 15777.08
    n-pentanol 10054.79
    sec-butanol 14733.42
    n-hexane 16839.83
    ethylene glycol 727.92
    NMP 10491.07
    cyclohexane 31727.23
    DMSO 11941.8
    n-butyl acetate 26714.73
    n-octanol 7919.03
    chloroform 42683.87
    n-propyl acetate 16424.32
    acetic acid 10504.73
    dichloromethane 37910.66
    cyclohexanone 31433.58
    propylene glycol 1502.24
    isopropyl acetate 14846.24
    DMAc 8431.82
    2-ethoxyethanol 6992.98
    isopentanol 14313.54
    n-heptane 13079.31
    ethyl formate 9485.68
    1,2-dichloroethane 25189.0
    n-hexanol 13188.29
    2-methoxyethanol 8843.6
    isobutyl acetate 9780.08
    tetrachloromethane 11935.44
    n-pentyl acetate 15024.6
    transcutol 17187.41
    n-heptanol 6826.51
    ethylbenzene 6901.51
    MIBK 9762.93
    2-propoxyethanol 9435.49
    tert-butanol 17810.43
    MTBE 21846.43
    2-butoxyethanol 7111.38
    propionic acid 8197.75
    o-xylene 6217.0
    formic acid 1312.71
    diethyl ether 24179.66
    m-xylene 5998.95
    p-xylene 10060.42
    chlorobenzene 13989.88
    dimethyl carbonate 2718.51
    n-octane 4356.8
    formamide 1958.97
    cyclopentanone 19084.59
    2-pentanone 17685.54
    anisole 7531.17
    cyclopentyl methyl ether 17339.6
    gamma-butyrolactone 16137.74
    1-methoxy-2-propanol 7810.83
    pyridine 20670.77
    3-pentanone 12109.99
    furfural 11431.06
    n-dodecane 1821.4
    diethylene glycol 3397.2
    diisopropyl ether 9205.38
    tert-amyl alcohol 16790.55
    acetylacetone 13068.9
    n-hexadecane 2192.55
    acetophenone 7400.93
    methyl propionate 9418.28
    isopentyl acetate 20070.68
    trichloroethylene 36050.99
    n-nonanol 6611.42
    cyclohexanol 20689.19
    benzyl alcohol 5364.28
    2-ethylhexanol 12337.95
    isooctanol 6144.46
    dipropyl ether 19473.62
    1,2-dichlorobenzene 11354.25
    ethyl lactate 3374.01
    propylene carbonate 11323.64
    n-methylformamide 5337.11
    2-pentanol 13579.95
    n-pentane 11137.21
    1-propoxy-2-propanol 10801.88
    1-methoxy-2-propyl acetate 8930.6
    2-(2-methoxypropoxy) propanol 4145.06
    mesitylene 4442.86
    ε-caprolactone 23037.09
    p-cymene 5404.36
    epichlorohydrin 18302.85
    1,1,1-trichloroethane 32181.0
    2-aminoethanol 2276.4
    morpholine-4-carbaldehyde 9412.93
    sulfolane 14192.77
    2,2,4-trimethylpentane 3511.27
    2-methyltetrahydrofuran 25069.63
    n-hexyl acetate 16523.81
    isooctane 2675.14
    2-(2-butoxyethoxy)ethanol 5972.25
    sec-butyl acetate 11395.06
    tert-butyl acetate 12492.47
    decalin 6735.7
    glycerin 1515.56
    diglyme 13076.62
    acrylic acid 5224.94
    isopropyl myristate 5345.06
    n-butyric acid 19971.04
    acetyl acetate 10823.63
    di(2-ethylhexyl) phthalate 2779.46
    ethyl propionate 12522.16
    nitromethane 13059.47
    1,2-diethoxyethane 16026.02
    benzonitrile 11547.51
    trioctyl phosphate 2684.24
    1-bromopropane 25622.87
    gamma-valerolactone 18884.9
    n-decanol 4266.15
    triethyl phosphate 4470.73
    4-methyl-2-pentanol 6829.51
    propionitrile 13025.15
    vinylene carbonate 9437.19
    1,1,2-trichlorotrifluoroethane 11109.3
    DMS 5748.33
    cumene 4651.9
    2-octanol 6638.59
    2-hexanone 14886.37
    octyl acetate 5959.75
    limonene 10232.83
    1,2-dimethoxyethane 17490.02
    ethyl orthosilicate 5023.28
    tributyl phosphate 3850.32
    diacetone alcohol 7570.6
    N,N-dimethylaniline 5217.72
    acrylonitrile 10253.93
    aniline 8527.0
    1,3-propanediol 4974.07
    bromobenzene 16943.86
    dibromomethane 31391.62
    1,1,2,2-tetrachloroethane 33177.67
    2-methyl-cyclohexyl acetate 8177.81
    tetrabutyl urea 4622.28
    diisobutyl methanol 7133.46
    2-phenylethanol 5579.05
    styrene 8939.23
    dioctyl adipate 5889.2
    dimethyl sulfate 3234.4
    ethyl butyrate 16741.08
    methyl lactate 2704.2
    butyl lactate 6646.13
    diethyl carbonate 8326.79
    propanediol butyl ether 4804.47
    triethyl orthoformate 10159.94
    p-tert-butyltoluene 4828.12
    methyl 4-tert-butylbenzoate 4985.15
    morpholine 22746.12
    tert-butylamine 15297.5
    n-dodecanol 3176.35
    dimethoxymethane 7727.33
    ethylene carbonate 10845.22
    cyrene 2674.52
    2-ethoxyethyl acetate 10088.21
    2-ethylhexyl acetate 16662.96
    1,2,4-trichlorobenzene 11144.17
    4-methylpyridine 20900.44
    dibutyl ether 20103.83
    2,6-dimethyl-4-heptanol 7133.46
    DEF 15972.38
    dimethyl isosorbide 5825.69
    tetrachloroethylene 24538.13
    eugenol 4010.8
    triacetin 6801.7
    span 80 5153.39
    1,4-butanediol 2219.36
    1,1-dichloroethane 29213.86
    2-methyl-1-pentanol 9458.6
    methyl formate 3956.35
    2-methyl-1-butanol 12970.54
    n-decane 4152.74
    butyronitrile 19756.74
    3,7-dimethyl-1-octanol 7822.07
    1-chlorooctane 9569.66
    1-chlorotetradecane 3006.54
    n-nonane 5048.67
    undecane 2553.36
    tert-butylcyclohexane 5172.22
    cyclooctane 8049.33
    cyclopentanol 14238.11
    tetrahydropyran 37220.88
    tert-amyl methyl ether 13483.71
    2,5,8-trioxanonane 6401.66
    1-hexene 23690.7
    2-isopropoxyethanol 5933.09
    2,2,2-trifluoroethanol 2586.11
    methyl butyrate 19159.03

    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