Valerophenone

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    1009-14-9

    Molecular formula
    C11H14O

    SMILES
    CCCCC(=O)C1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1900.0

  • Odor profile

    Balsamic 52.87%
    Herbal 50.83%
    Fruity 46.51%
    Floral 43.29%
    Sweet 42.22%
    Spicy 29.71%
    Animal 28.02%
    Hay 26.87%
    Musty 26.61%
    Woody 26.07%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    Molecular weight
    162.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • -9.4 °C

    Boiling point

    • 245.00 °C. @ 760.00 mm Hg

    Flash point est.
    99.48 ˚C

  • Synonyms

    • Valerophenone
    • 1-phenylpentan-1-one
    • 1009-14-9
    • Butyl phenyl ketone
    • 1-Pentanone, 1-phenyl-
    • Pentanophenone
    • 1-Phenyl-1-pentanone
    • n-Butyl phenyl ketone
    • MFCD00009480
    • 1-phenyl-pentan-1-one
    • 1-Benzoylbutane
    • UNII-F27Q043NT1
    • Valerophenone, 8CI
    • CHEBI:36812
    • EINECS 213-767-3
    • NSC 58959
    • NSC-58959
    • AI3-09309
    • DTXSID0061406
    • XKGLSKVNOSHTAD-UHFFFAOYSA-
    • F27Q043NT1
    • SB-270466; n-butyl phenyl ketone
    • NSC58959
    • Valerophenone, 99%
    • SCHEMBL50014
    • CHEMBL372105
    • ACETOPHENONE, 3-PROPYL-
    • DTXCID1032563
    • AC8072
    • BBL011454
    • STL146566
    • AKOS000120679
    • CS-W010853
    • AS-12867
    • SY013718
    • 1-phenylpentan-1-one, Butyl phenyl ketone
    • DB-261413
    • DB-284654
    • NS00015053
    • V0009
    • EN300-21000
    • Q3304162
    • F0001-0049

  • Applications

    Valerophenone (CAS 1009-14-9) is an aromatic linear ketone used chiefly as a model substrate in photochemistry (Norrish reactions, hydrogen-atom transfer, triplet-state kinetics) and as an energy acceptor/transfer agent in spectroscopic studies; in synthesis it serves as an intermediate for assembling aryl–alkyl frameworks toward pharmaceuticals, agrochemical auxiliaries, and fragrance ingredients, and as a reference compound for calibration and quality control in GC–MS, HPLC, and UV–Vis methods; additionally, it is employed to screen and optimize selective reductions (using ketoreductase biocatalysts or asymmetric catalysts) to benchmark enantio/diastroselectivity, as an H-acceptor or participant in photo-initiated radical polymerization systems, and as a model compound for probing electron-transfer mechanisms, stereocontrol, and structure–reactivity relationships.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1741.22
    methanol 1772.22
    isopropanol 1368.67
    water 0.8
    ethyl acetate 1654.01
    n-propanol 1444.4
    acetone 2663.93
    n-butanol 1547.5
    acetonitrile 2420.04
    DMF 4402.23
    toluene 781.79
    isobutanol 1234.18
    1,4-dioxane 2202.41
    methyl acetate 1536.53
    THF 1605.17
    2-butanone 1878.52
    n-pentanol 925.66
    sec-butanol 1068.35
    n-hexane 258.59
    ethylene glycol 245.79
    NMP 1874.49
    cyclohexane 341.47
    DMSO 2144.28
    n-butyl acetate 1849.78
    n-octanol 579.39
    chloroform 5073.18
    n-propyl acetate 1124.06
    acetic acid 1362.22
    dichloromethane 4739.46
    cyclohexanone 2737.87
    propylene glycol 330.12
    isopropyl acetate 933.9
    DMAc 2269.56
    2-ethoxyethanol 869.47
    isopentanol 1234.76
    n-heptane 133.2
    ethyl formate 1302.72
    1,2-dichloroethane 3286.55
    n-hexanol 1280.07
    2-methoxyethanol 1523.39
    isobutyl acetate 684.94
    tetrachloromethane 549.56
    n-pentyl acetate 778.68
    transcutol 3607.45
    n-heptanol 495.63
    ethylbenzene 553.49
    MIBK 803.72
    2-propoxyethanol 1374.5
    tert-butanol 1368.43
    MTBE 1168.36
    2-butoxyethanol 729.84
    propionic acid 1189.34
    o-xylene 427.88
    formic acid 288.96
    diethyl ether 1551.77
    m-xylene 460.98
    p-xylene 631.92
    chlorobenzene 1617.58
    dimethyl carbonate 549.21
    n-octane 72.02
    formamide 637.79
    cyclopentanone 2118.07
    2-pentanone 1601.99
    anisole 1072.78
    cyclopentyl methyl ether 889.37
    gamma-butyrolactone 2069.03
    1-methoxy-2-propanol 1111.69
    pyridine 2631.37
    3-pentanone 1088.66
    furfural 2057.7
    n-dodecane 60.19
    diethylene glycol 753.94
    diisopropyl ether 362.66
    tert-amyl alcohol 1039.43
    acetylacetone 1329.13
    n-hexadecane 70.51
    acetophenone 948.57
    methyl propionate 1179.39
    isopentyl acetate 1367.93
    trichloroethylene 5571.7
    n-nonanol 469.29
    cyclohexanol 1143.12
    benzyl alcohol 803.26
    2-ethylhexanol 718.47
    isooctanol 405.69
    dipropyl ether 764.79
    1,2-dichlorobenzene 1326.62
    ethyl lactate 425.59
    propylene carbonate 1367.56
    n-methylformamide 1565.8
    2-pentanol 899.66
    n-pentane 175.94
    1-propoxy-2-propanol 1007.48
    1-methoxy-2-propyl acetate 962.11
    2-(2-methoxypropoxy) propanol 635.97
    mesitylene 294.32
    ε-caprolactone 1853.0
    p-cymene 271.76
    epichlorohydrin 2512.05
    1,1,1-trichloroethane 2549.34
    2-aminoethanol 581.53
    morpholine-4-carbaldehyde 1755.81
    sulfolane 1819.6
    2,2,4-trimethylpentane 75.0
    2-methyltetrahydrofuran 1285.45
    n-hexyl acetate 1088.6
    isooctane 68.78
    2-(2-butoxyethoxy)ethanol 921.5
    sec-butyl acetate 673.38
    tert-butyl acetate 812.74
    decalin 167.85
    glycerin 407.53
    diglyme 1764.89
    acrylic acid 968.37
    isopropyl myristate 390.49
    n-butyric acid 1924.41
    acetyl acetate 922.89
    di(2-ethylhexyl) phthalate 290.26
    ethyl propionate 895.2
    nitromethane 2415.5
    1,2-diethoxyethane 1383.09
    benzonitrile 1494.81
    trioctyl phosphate 230.99
    1-bromopropane 1760.1
    gamma-valerolactone 2336.85
    n-decanol 339.7
    triethyl phosphate 323.85
    4-methyl-2-pentanol 451.36
    propionitrile 1893.79
    vinylene carbonate 1457.74
    1,1,2-trichlorotrifluoroethane 1458.89
    DMS 751.55
    cumene 339.17
    2-octanol 383.22
    2-hexanone 1274.27
    octyl acetate 492.5
    limonene 419.49
    1,2-dimethoxyethane 1957.78
    ethyl orthosilicate 315.66
    tributyl phosphate 315.09
    diacetone alcohol 788.57
    N,N-dimethylaniline 605.17
    acrylonitrile 2283.43
    aniline 1023.74
    1,3-propanediol 905.2
    bromobenzene 1739.81
    dibromomethane 3098.34
    1,1,2,2-tetrachloroethane 4160.63
    2-methyl-cyclohexyl acetate 539.19
    tetrabutyl urea 421.47
    diisobutyl methanol 341.25
    2-phenylethanol 784.36
    styrene 894.47
    dioctyl adipate 489.65
    dimethyl sulfate 668.11
    ethyl butyrate 979.26
    methyl lactate 459.93
    butyl lactate 568.07
    diethyl carbonate 663.39
    propanediol butyl ether 687.6
    triethyl orthoformate 559.93
    p-tert-butyltoluene 247.32
    methyl 4-tert-butylbenzoate 552.14
    morpholine 2371.81
    tert-butylamine 928.46
    n-dodecanol 254.75
    dimethoxymethane 1406.07
    ethylene carbonate 1239.84
    cyrene 429.13
    2-ethoxyethyl acetate 873.16
    2-ethylhexyl acetate 1005.56
    1,2,4-trichlorobenzene 1365.26
    4-methylpyridine 2536.36
    dibutyl ether 819.89
    2,6-dimethyl-4-heptanol 341.25
    DEF 2051.2
    dimethyl isosorbide 851.62
    tetrachloroethylene 2466.26
    eugenol 604.94
    triacetin 724.79
    span 80 551.79
    1,4-butanediol 346.88
    1,1-dichloroethane 3230.91
    2-methyl-1-pentanol 804.15
    methyl formate 1199.76
    2-methyl-1-butanol 1120.21
    n-decane 103.52
    butyronitrile 2101.45
    3,7-dimethyl-1-octanol 531.02
    1-chlorooctane 466.2
    1-chlorotetradecane 171.22
    n-nonane 106.49
    undecane 75.92
    tert-butylcyclohexane 147.4
    cyclooctane 95.31
    cyclopentanol 855.58
    tetrahydropyran 2149.54
    tert-amyl methyl ether 705.53
    2,5,8-trioxanonane 1048.81
    1-hexene 986.16
    2-isopropoxyethanol 628.33
    2,2,2-trifluoroethanol 386.92
    methyl butyrate 1461.24

    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
Celery seed (France) 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.3%
Massoia bark Cryptocaryo massoia, fam. Lauraceae 0.01%
Celery seed (India) 1 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.4%
Celery seed 3a 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.02%
Celery seed 3b 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.02%
Celery seed (China) 3a 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.12%
Celery seed (China) 3b 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.02%
Celery seed (India) 5 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.3%