1-Octen-3-one

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    4312-99-6

    Molecular formula
    C8H14O

    SMILES
    CCCCCC(=O)C=C

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 977.0
    • Carbowax: 1300.67

  • Odor profile

    Earthy 60.0%
    Metallic 58.13%
    Mushroom 56.67%
    Herbal 49.87%
    Green 46.31%
    Vegetable 42.37%
    Cheesy 42.3%
    Pungent 40.62%
    Musty 35.44%
    Fishy 32.53%

    Scent© AI

  • Properties

    XLogP3-AA
    2.4

    Molecular weight
    126.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 59.00 to 60.00 °C. @ 16.00 mm Hg

    Flash point est.
    47.42 ˚C

    Solubility expt.

    • insoluble in water; miscible in oils
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • 1-OCTEN-3-ONE
    • Oct-1-en-3-one
    • 4312-99-6
    • Vinyl amyl ketone
    • Amyl vinyl ketone
    • Pentyl vinyl ketone
    • FEMA No. 3515
    • 1-octene-3-one
    • n-Amyl vinyl ketone
    • UNII-7LT7Z4Q9XR
    • EINECS 224-327-5
    • 7LT7Z4Q9XR
    • n-pentyl vinyl ketone
    • DTXSID5047162
    • Octen-3-one, 1
    • AI3-37821
    • DTXCID3027162
    • CHEBI:88900
    • FEMA 3515
    • 1-OCTEN-3-ONE [FHFI]
    • Oct1en3one
    • Amyl Vinyl Ketone; Pentyl Vinyl Ketone; Vinyl Amyl Ketone; n-Amyl Vinyl Ketone
    • MFCD00036558
    • SCHEMBL84084
    • 1-Octen-3-one, 96%
    • SCHEMBL6081600
    • CHEMBL3186486
    • 1-Octen-3-one, analytical standard
    • Tox21_302710
    • BBL103313
    • LMFA12000011
    • STL557123
    • AKOS007930624
    • DS-8605
    • NCGC00256809-01
    • CAS-4312-99-6
    • DB-003194
    • NS00047965
    • O0382
    • D71008
    • Q5074300
    • 1-Octen-3-one, 50 wt. % in 1-octen-3-ol, stabilized, FG

  • Applications

    1-Octen-3-one (CAS 4312-99-6) is an unsaturated carbonyl compound with a distinctive “fresh mushroom” and “metallic” odour that finds diverse applications: in flavour and fragrance industries it rebuilds mushroom, grilled meat, tomato leaf, seaweed, potato chip and ripened cheese notes and adds earthy-forest nuances to niche perfumes, scented candles and personal-care goods; in agriculture it acts as a key semiochemical to attract or repel insects such as tsetse flies, mosquitoes and bugs for pest-monitoring traps and behavioural studies; in biomedical and environmental fields it serves as a volatile marker of mould growth and lipid oxidation, supporting quality control of grains, coffee and storage facilities, and as a human-scent mimic for detector-dog training, allergy diagnostics and olfactory neuroscience; moreover, owing to its ppb-level odour potency it is used as an analytical standard in GC-MS aroma labs and as a synthetic intermediate en route to value-added alkenone derivatives in organic chemistry.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2012.95
    methanol 1935.26
    isopropanol 1544.37
    water 0.36
    ethyl acetate 1592.57
    n-propanol 1521.24
    acetone 2112.19
    n-butanol 1552.25
    acetonitrile 1300.58
    DMF 1416.24
    toluene 574.73
    isobutanol 1106.54
    1,4-dioxane 1793.72
    methyl acetate 1130.54
    THF 2557.42
    2-butanone 1567.37
    n-pentanol 1107.99
    sec-butanol 1286.04
    n-hexane 638.76
    ethylene glycol 165.12
    NMP 1173.47
    cyclohexane 656.21
    DMSO 1431.24
    n-butyl acetate 2173.03
    n-octanol 545.2
    chloroform 2710.19
    n-propyl acetate 1075.57
    acetic acid 1188.64
    dichloromethane 2434.84
    cyclohexanone 2215.82
    propylene glycol 279.95
    isopropyl acetate 940.07
    DMAc 881.81
    2-ethoxyethanol 780.52
    isopentanol 1339.51
    n-heptane 338.27
    ethyl formate 837.81
    1,2-dichloroethane 1512.3
    n-hexanol 1660.57
    2-methoxyethanol 1191.43
    isobutyl acetate 615.81
    tetrachloromethane 504.59
    n-pentyl acetate 828.08
    transcutol 3230.62
    n-heptanol 499.87
    ethylbenzene 395.57
    MIBK 746.31
    2-propoxyethanol 1455.58
    tert-butanol 1678.01
    MTBE 1430.54
    2-butoxyethanol 692.67
    propionic acid 934.8
    o-xylene 343.31
    formic acid 210.31
    diethyl ether 1807.27
    m-xylene 381.29
    p-xylene 496.06
    chlorobenzene 879.77
    dimethyl carbonate 209.0
    n-octane 106.78
    formamide 290.13
    cyclopentanone 1907.94
    2-pentanone 1424.42
    anisole 623.74
    cyclopentyl methyl ether 1310.92
    gamma-butyrolactone 1697.33
    1-methoxy-2-propanol 935.01
    pyridine 1776.76
    3-pentanone 819.42
    furfural 1254.96
    n-dodecane 60.78
    diethylene glycol 652.09
    diisopropyl ether 474.62
    tert-amyl alcohol 1307.15
    acetylacetone 1056.82
    n-hexadecane 71.11
    acetophenone 550.14
    methyl propionate 766.77
    isopentyl acetate 1598.73
    trichloroethylene 2639.7
    n-nonanol 448.32
    cyclohexanol 1293.14
    benzyl alcohol 514.31
    2-ethylhexanol 1000.11
    isooctanol 401.76
    dipropyl ether 1114.92
    1,2-dichlorobenzene 686.18
    ethyl lactate 272.21
    propylene carbonate 984.15
    n-methylformamide 670.41
    2-pentanol 1050.79
    n-pentane 398.67
    1-propoxy-2-propanol 1228.51
    1-methoxy-2-propyl acetate 1000.81
    2-(2-methoxypropoxy) propanol 628.68
    mesitylene 257.62
    ε-caprolactone 1624.56
    p-cymene 299.61
    epichlorohydrin 1813.07
    1,1,1-trichloroethane 1606.81
    2-aminoethanol 430.52
    morpholine-4-carbaldehyde 1091.95
    sulfolane 1456.7
    2,2,4-trimethylpentane 133.11
    2-methyltetrahydrofuran 2393.84
    n-hexyl acetate 1097.53
    isooctane 122.58
    2-(2-butoxyethoxy)ethanol 863.28
    sec-butyl acetate 677.4
    tert-butyl acetate 838.9
    decalin 205.25
    glycerin 305.24
    diglyme 1422.13
    acrylic acid 622.51
    isopropyl myristate 357.06
    n-butyric acid 1722.98
    acetyl acetate 707.61
    di(2-ethylhexyl) phthalate 290.15
    ethyl propionate 741.48
    nitromethane 1506.5
    1,2-diethoxyethane 1495.88
    benzonitrile 926.01
    trioctyl phosphate 222.16
    1-bromopropane 1448.36
    gamma-valerolactone 1843.6
    n-decanol 311.64
    triethyl phosphate 299.96
    4-methyl-2-pentanol 547.42
    propionitrile 1177.58
    vinylene carbonate 812.9
    1,1,2-trichlorotrifluoroethane 942.33
    DMS 546.89
    cumene 259.4
    2-octanol 382.21
    2-hexanone 1184.55
    octyl acetate 438.5
    limonene 552.44
    1,2-dimethoxyethane 1620.85
    ethyl orthosilicate 315.96
    tributyl phosphate 310.77
    diacetone alcohol 702.95
    N,N-dimethylaniline 380.8
    acrylonitrile 1160.63
    aniline 679.8
    1,3-propanediol 709.91
    bromobenzene 928.33
    dibromomethane 1926.37
    1,1,2,2-tetrachloroethane 1948.5
    2-methyl-cyclohexyl acetate 634.84
    tetrabutyl urea 361.34
    diisobutyl methanol 474.08
    2-phenylethanol 681.45
    styrene 537.76
    dioctyl adipate 454.99
    dimethyl sulfate 298.98
    ethyl butyrate 1083.85
    methyl lactate 285.53
    butyl lactate 503.93
    diethyl carbonate 573.84
    propanediol butyl ether 587.24
    triethyl orthoformate 597.84
    p-tert-butyltoluene 278.63
    methyl 4-tert-butylbenzoate 434.88
    morpholine 2226.29
    tert-butylamine 1244.97
    n-dodecanol 228.89
    dimethoxymethane 777.76
    ethylene carbonate 756.37
    cyrene 385.0
    2-ethoxyethyl acetate 859.22
    2-ethylhexyl acetate 1157.9
    1,2,4-trichlorobenzene 737.56
    4-methylpyridine 1720.32
    dibutyl ether 958.5
    2,6-dimethyl-4-heptanol 474.08
    DEF 1236.73
    dimethyl isosorbide 902.78
    tetrachloroethylene 1328.27
    eugenol 454.93
    triacetin 657.78
    span 80 635.24
    1,4-butanediol 283.79
    1,1-dichloroethane 1872.37
    2-methyl-1-pentanol 943.46
    methyl formate 459.97
    2-methyl-1-butanol 1139.59
    n-decane 120.82
    butyronitrile 1677.05
    3,7-dimethyl-1-octanol 550.04
    1-chlorooctane 410.41
    1-chlorotetradecane 141.42
    n-nonane 132.38
    undecane 81.5
    tert-butylcyclohexane 192.11
    cyclooctane 162.06
    cyclopentanol 1161.12
    tetrahydropyran 2683.77
    tert-amyl methyl ether 897.5
    2,5,8-trioxanonane 917.22
    1-hexene 1540.62
    2-isopropoxyethanol 640.61
    2,2,2-trifluoroethanol 222.63
    methyl butyrate 1178.38

    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
Mustard, flowers 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.1%
Mustard, leaves & stems 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.8%
Mustard, root 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.2%
Rhus coriaria Rhus coriaria L., fam. Anarcadiaceae 0.2%
Hyacinth, picked flower headspace 1b Hyacinthus orientalis L., fam. Liliaceae 0.01%
Ribes sanguineum flower headspace Ribes sanguineum L., fam. Grossulariaceae 0.01%
Tulip sylvestre Tulipa sylvestris L., fam. Liliaceae 0.01%
Mango (India) 1b cv. Bombay 90063-86-8 Mangifera indica L. cv. Bombay, fam. Anacardiaceae 0.7%
Coriander fruit 5 8008-52-4 Coriandrum sativum L., fam. Apiaceae (Umbelliferae) 0.01%
Parsley leaf (Germany) 2a 8000-68-8 Petroselinum crispun (Miller) A.W. Hill cv Hamburger Schnitt,fam. Apiaceae 0.01%
Parsley leaf (Germany) 2b 800-68-8 Petroselinum crispun (Miller) A.W. Hill cv Mooskrause, fam. Apiaceae 0.01%
Rosemary (Italy) 11 Sardinia 8000-25-7 Rosmarinus officinalis L., fam. Lamiaceae (Labiatae) 0.1%