Valeraldehyde

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  • Identifiers

    CAS number
    110-62-3

    Molecular formula
    C5H10O

    SMILES
    CCCCC=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 698.8
    • Carbowax: 967.71

  • Odor profile

    Fruity 89.41%
    Green 73.41%
    Pungent 66.57%
    Ethereal 59.91%
    Cheesy 55.41%
    Fresh 52.48%
    Fatty 51.39%
    Cocoa 49.82%
    Fermented 49.6%
    Nutty 45.94%

    Scent© AI

    Odor threshold>

    • Odor Threshold Low: 0.02 [mmHg]. Odor threshold from CHEMINFO
    • 0.028 ppm

  • Properties

    XLogP3-AA
    1.1

    Molecular weight
    86.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -132.7 °F (NTP, 1992)
    • -91.5 °C
    • -92 °C
    • -91 °C
    • -132.7 °F
    • -133 °F

    Boiling point

    • 216 to 217 °F at 760 mmHg (NTP, 1992)
    • 103 °C
    • 102.00 to 103.00 °C. @ 760.00 mm Hg
    • 217 °F

    Flash point est.
    14.8 ˚C

    Flash point expt.

    • 53.6 °F (NTP, 1992)
    • 12 °C
    • 53.6 °F (Closed cup)
    • 54 °F (12 °C) open cup
    • 12 °C o.c.
    • 53.6 °F
    • 54 °F

    Solubility expt.

    • less than 1 mg/mL at 68 °F (NTP, 1992)
    • 11700 mg/L (at 25 °C)
    • Soluble in ethanol, ethyl ether
    • SOL IN PROPYLENE GLYCOL; OILS
    • 1.35% in water
    • In water, 1.17X10+4 mg/L at 20 °C
    • 11.7 mg/mL at 25 °C
    • Solubility in water, g/100ml at 20 °C: 1.4 (moderate)
    • 1 ml in 1 ml 95% alcohol (in ethanol)
    • Slight

  • Synonyms

    • Valeraldehyde
    • PENTANAL
    • 110-62-3
    • n-Pentanal
    • n-Valeraldehyde
    • Valeric aldehyde
    • Valeral
    • Valeryl aldehyde
    • Amylaldehyde
    • Amyl aldehyde
    • Butyl formal
    • Valeric acid aldehyde
    • Valerylaldehyde
    • n-Valeric aldehyde
    • Valerianic aldehyde
    • Pentyl aldehyde
    • 1-pentanal
    • FEMA No. 3098
    • FEMA Number 3098
    • n-Valeraldehyde (natural)
    • NSC 35404
    • CCRIS 3220
    • HSDB 851
    • pentan-1-al
    • EINECS 203-784-4
    • MFCD00007026
    • BRN 1616304
    • DTXSID7021653
    • UNII-B975S3014W
    • CHEBI:84069
    • AI3-16105
    • n-C4H9CHO
    • NSC-35404
    • B975S3014W
    • CHEMBL18602
    • DTXCID001653
    • EC 203-784-4
    • 4-01-00-03268 (Beilstein Handbook Reference)
    • Valeraldehyde(Pentanal)
    • Pentanaldehyde
    • UN2058
    • pentylaldehyde
    • pentan-1-one
    • Aldehydes, C5
    • n-BuCHO
    • Valeraldehyde, 97%
    • N-BUTYL FORMAL
    • N-Valeraldehyde, 8CI
    • pentanal (valeraldehyde)
    • PENTANAL [HSDB]
    • Valeraldehyde [UN2058] [Flammable liquid]
    • VALERALDEHYDE [FCC]
    • WLN: VH4
    • N-VALERALDEHYDE [MI]
    • Valeraldehyde, glass-distilled
    • Valeraldehyde, >=97%, FG
    • N-VALERALDEHYDE [FHFI]
    • FEMA 3098
    • MSK1917
    • Valeraldehyde, analytical standard
    • NSC35404
    • STR03921
    • Tox21_300061
    • BBL027632
    • BDBM50028837
    • LMFA06000251
    • STL194259
    • AKOS000119170
    • DB01919
    • UN 2058
    • NCGC00091722-01
    • NCGC00091722-02
    • NCGC00253979-01
    • CAS-110-62-3
    • FV176693
    • PNO
    • NS00006977
    • V0001
    • EN300-19158
    • Valeraldehyde [UN2058] [Flammable liquid]
    • Q420652
    • F2190-0583
    • Z104472992
    • InChI=1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H
    • 203-784-4

  • Applications

    Valeraldehyde (pentanal, CAS 110-62-3) is a five-carbon straight-chain aldehyde with a mild fruity odor that is widely used as a flavor ingredient imparting apple, peach, caramel and chocolate notes to foods, beverages and tobacco, and as a fragrance modifier in perfumes, cosmetics and household products; industrially it is a key intermediate for producing valeric acid, pentanol, neopentyl glycol, C10 alcohols for phthalate/adipate plasticizers, alkyd-resin cross-linkers, surfactants, lubricant and fuel additives, rubber accelerators, pesticides, herbicides, veterinary medicines, pharmaceuticals and vitamins; it is also employed as a starting material in aldol, Mannich and Wittig syntheses in the laboratory, as a selective solvent and viscosity-reducing agent whose high volatility and controllable carbonyl reactivity enable energy-saving, high-efficiency routes in modern green manufacturing processes.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 630.09
    methanol 975.69
    isopropanol 432.6
    water 1.78
    ethyl acetate 262.96
    n-propanol 449.96
    acetone 419.17
    n-butanol 411.01
    acetonitrile 285.97
    DMF 585.11
    toluene 89.78
    isobutanol 287.73
    1,4-dioxane 422.45
    methyl acetate 245.54
    THF 559.86
    2-butanone 275.93
    n-pentanol 250.16
    sec-butanol 294.68
    n-hexane 68.57
    ethylene glycol 220.16
    NMP 452.14
    cyclohexane 81.77
    DMSO 596.29
    n-butyl acetate 407.24
    n-octanol 158.73
    chloroform 768.71
    n-propyl acetate 187.08
    acetic acid 670.26
    dichloromethane 571.44
    cyclohexanone 430.58
    propylene glycol 230.78
    isopropyl acetate 143.9
    DMAc 255.25
    2-ethoxyethanol 269.2
    isopentanol 297.97
    n-heptane 67.69
    ethyl formate 224.78
    1,2-dichloroethane 356.36
    n-hexanol 471.93
    2-methoxyethanol 559.75
    isobutyl acetate 123.01
    tetrachloromethane 151.55
    n-pentyl acetate 170.93
    transcutol 1167.53
    n-heptanol 160.21
    ethylbenzene 66.19
    MIBK 126.85
    2-propoxyethanol 531.67
    tert-butanol 422.13
    MTBE 182.74
    2-butoxyethanol 272.49
    propionic acid 429.5
    o-xylene 69.81
    formic acid 243.07
    diethyl ether 194.95
    m-xylene 71.8
    p-xylene 87.9
    chlorobenzene 222.64
    dimethyl carbonate 67.04
    n-octane 21.33
    formamide 216.58
    cyclopentanone 478.27
    2-pentanone 231.78
    anisole 138.19
    cyclopentyl methyl ether 230.17
    gamma-butyrolactone 554.89
    1-methoxy-2-propanol 373.08
    pyridine 383.32
    3-pentanone 140.47
    furfural 530.43
    n-dodecane 16.61
    diethylene glycol 414.81
    diisopropyl ether 56.01
    tert-amyl alcohol 272.82
    acetylacetone 241.65
    n-hexadecane 18.18
    acetophenone 143.33
    methyl propionate 183.52
    isopentyl acetate 290.92
    trichloroethylene 664.32
    n-nonanol 132.59
    cyclohexanol 304.21
    benzyl alcohol 158.41
    2-ethylhexanol 241.1
    isooctanol 122.38
    dipropyl ether 206.86
    1,2-dichlorobenzene 212.32
    ethyl lactate 114.55
    propylene carbonate 309.36
    n-methylformamide 351.75
    2-pentanol 233.72
    n-pentane 49.76
    1-propoxy-2-propanol 426.87
    1-methoxy-2-propyl acetate 252.42
    2-(2-methoxypropoxy) propanol 256.76
    mesitylene 52.79
    ε-caprolactone 382.23
    p-cymene 74.85
    epichlorohydrin 451.03
    1,1,1-trichloroethane 343.6
    2-aminoethanol 348.74
    morpholine-4-carbaldehyde 445.97
    sulfolane 573.17
    2,2,4-trimethylpentane 22.4
    2-methyltetrahydrofuran 389.26
    n-hexyl acetate 236.11
    isooctane 20.02
    2-(2-butoxyethoxy)ethanol 369.13
    sec-butyl acetate 110.95
    tert-butyl acetate 148.72
    decalin 35.7
    glycerin 287.89
    diglyme 569.29
    acrylic acid 385.04
    isopropyl myristate 92.09
    n-butyric acid 562.09
    acetyl acetate 165.64
    di(2-ethylhexyl) phthalate 104.94
    ethyl propionate 142.68
    nitromethane 589.78
    1,2-diethoxyethane 314.81
    benzonitrile 249.16
    trioctyl phosphate 82.32
    1-bromopropane 246.64
    gamma-valerolactone 553.7
    n-decanol 97.49
    triethyl phosphate 90.98
    4-methyl-2-pentanol 125.04
    propionitrile 276.67
    vinylene carbonate 313.6
    1,1,2-trichlorotrifluoroethane 452.49
    DMS 163.78
    cumene 55.84
    2-octanol 104.66
    2-hexanone 192.78
    octyl acetate 119.84
    limonene 119.4
    1,2-dimethoxyethane 366.51
    ethyl orthosilicate 88.28
    tributyl phosphate 105.02
    diacetone alcohol 227.03
    N,N-dimethylaniline 94.36
    acrylonitrile 348.94
    aniline 179.15
    1,3-propanediol 419.91
    bromobenzene 199.05
    dibromomethane 419.67
    1,1,2,2-tetrachloroethane 524.91
    2-methyl-cyclohexyl acetate 158.04
    tetrabutyl urea 132.02
    diisobutyl methanol 129.22
    2-phenylethanol 221.81
    styrene 92.9
    dioctyl adipate 142.57
    dimethyl sulfate 111.69
    ethyl butyrate 219.45
    methyl lactate 142.14
    butyl lactate 186.95
    diethyl carbonate 138.92
    propanediol butyl ether 299.65
    triethyl orthoformate 147.41
    p-tert-butyltoluene 69.73
    methyl 4-tert-butylbenzoate 149.68
    morpholine 517.72
    tert-butylamine 272.96
    n-dodecanol 75.6
    dimethoxymethane 210.31
    ethylene carbonate 234.51
    cyrene 155.23
    2-ethoxyethyl acetate 220.56
    2-ethylhexyl acetate 223.42
    1,2,4-trichlorobenzene 222.56
    4-methylpyridine 306.76
    dibutyl ether 168.79
    2,6-dimethyl-4-heptanol 129.22
    DEF 253.85
    dimethyl isosorbide 344.9
    tetrachloroethylene 437.72
    eugenol 189.63
    triacetin 203.72
    span 80 288.1
    1,4-butanediol 158.67
    1,1-dichloroethane 365.07
    2-methyl-1-pentanol 194.03
    methyl formate 230.51
    2-methyl-1-butanol 248.06
    n-decane 26.8
    butyronitrile 307.66
    3,7-dimethyl-1-octanol 168.96
    1-chlorooctane 92.49
    1-chlorotetradecane 38.59
    n-nonane 27.07
    undecane 20.32
    tert-butylcyclohexane 36.03
    cyclooctane 25.12
    cyclopentanol 358.54
    tetrahydropyran 432.59
    tert-amyl methyl ether 130.47
    2,5,8-trioxanonane 403.29
    1-hexene 177.2
    2-isopropoxyethanol 188.88
    2,2,2-trifluoroethanol 167.7
    methyl butyrate 213.35

    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
Linden blossom bract Tilia cordata Mill. (Tilia glabra Vent.), fam. Tiliaceae 1.1%
Linden blossom flower Tilia cordata Mill. (Tilia glabra Vent.), fam. Tiliaceae 2.25%
Mace 2 8007-12-3 Myristica fragrans Houtt., fam. Myristicaceae 0.1%
Mentha arvensis ssp. austriaca 1 Mentha arvensis (L.) ssp. austriaca (Jacquin) Briq., fam. Lamiaceae 2.0%
Rose (Bulgaria) 3a 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.05%
Rose (Bulgaria) 1 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.07%
Rose (Turkey) 1 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.05%
Rosa chinensis (headspace), China Rosa chinensis Jacq., fam. Rosaceae 0.2%
Etrog, leaf Citrus medica L., cultivar ethrog Engl., fam. Rutaceae 0.02%
Narcissus poeticus absolute 8023-75-4 Narcissus poeticus L., fam. Amaryllidaceae 0.1%
Coriander fruit 1 8008-52-4 Coriandrum sativum L., fam. Apiaceae (Umbelliferae) 0.01%
Osmanthus concentrate 1 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.02%
Osmanthus concentrate 2 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.01%
Rose (Bulgaria) 2 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.02%
Rose (Kazanlik) 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.05%
Cilantro (Coriander leaf) 2 8008-52-4 Coriandrum sativum L., fam. Apiaceae (Umbelliferae) 0.4%
Celery leaf/stem (Libya) 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.5%
Lavender (France) 6 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.01%
Erigeron canadensis Erigeron canadensis L. (Conyza canadensis (L.) Cronquist), fam. Asteraceae 0.01%
Rhus coriaria Rhus coriaria L., fam. Anarcadiaceae 0.02%
Lilac, Purple, Picked Flower Headspace 3 Syringa vulgaris L., fam. Oleaceae 0.01%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Eucalyptus globulus (Algeria) 1 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.01%
Zizyphus jujuba fruit (Malaysia) Zizyphus jujuba Mill. var. inermis, fam. Rhamnaceae 0.55%
Jasmine rose absolute (India) Gardenia jasminoides Ellis, fam. Rubiaceae 1.02%
Rose (Turkey) 4 8007-01-7 Rosa damascena Mill., fam. Rosaceae 0.1%
Rose (Turkey) 5 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.05%
Rose (China) 2 8007-01-7 Rosa damascena Mill., fam. Rosaceae 0.05%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.2%
Anthoxanthum odoratum (Italy) 1b hay Anthoxanthum odoratum L., fam. Poaceae (Gramineae) 0.6%
Cassie absolute 1a extract 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.5%