delta-HEXALACTONE

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  • Identifiers

    CAS number
    823-22-3

    Molecular formula
    C6H10O2

    SMILES
    CC1CCCC(=O)O1

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1716.0

  • Odor profile

    Sweet 77.48%
    Coconut 68.55%
    Fruity 67.64%
    Coumarinic 67.2%
    Herbal 65.21%
    Creamy 52.31%
    Nutty 46.92%
    Tobacco 45.53%
    Woody 45.46%
    Lactonic 44.64%

    Scent© AI

  • Properties

    XLogP3-AA
    1.0

    Molecular weight
    114.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 31.00 °C. @ 760.00 mm Hg

    Boiling point

    • 110.00 to 112.00 °C. @ 15.00 mm Hg

    Flash point est.
    50.84 ˚C

    Solubility expt.

    • soluble in alcohol, oil, propylene glycol, and ether; slightly soluble in water

  • Synonyms

    • delta-Hexalactone
    • 823-22-3
    • delta-Hexanolactone
    • 6-methyloxan-2-one
    • 5-Methyl-delta-valerolactone
    • delta-Caprolactone
    • 5-Hydroxyhexanoic acid lactone
    • 2H-Pyran-2-one, tetrahydro-6-methyl-
    • .delta.-Caprolactone
    • Tetrahydro-6-methyl-2H-pyran-2-one
    • .delta.-Hexalactone
    • Hexanolactone
    • 5-Hexalactone
    • 5-Hexanolide
    • Hexalactone, delta-
    • 6-Methylvalerolactone
    • Hexanoic acid, 5-hydroxy-, lactone
    • FEMA No. 3167
    • (+/-)-5-Hexanolide
    • .delta.-Hexanolide
    • 5-hydroxy-Hexanoate
    • delta-Methyl-delta-valerolactone
    • .delta.-Hexanolactone
    • UNII-C8456O4551
    • 6-Methyl-d-valerolactone
    • EINECS 212-511-8
    • (R/S)-delta-Hexalactone
    • MFCD00083574
    • NSC-32863
    • .delta.-Methyl-.delta.-valerolactone
    • NSC-134774
    • .DELTA.-HEXALACTONE-
    • 5-Methyl-5-hydroxypentanoic acid lactone
    • 5-hydroxy-Hexanoic acid lactone
    • C8456O4551
    • Hexanoic acid, 5-hydroxy-, .delta.-lactone
    • DTXSID30862431
    • .DELTA.-HEXALACTONE [FHFI]
    • (+/-)-.DELTA.-HEXALACTONE
    • NSC 32863
    • NSC 134774
    • 6-METHYL-.DELTA.-VALEROLACTONE
    • 2H-Pyran-2-one, 6-methyl, tetrahydro
    • Hexanoic acid, .delta.-lactone
    • d-Hexalactone
    • delta-Hexanolide
    • ?-Hexalactone
    • (+/-)-delta-Hexalactone; 5-Hexanolide; 5-Hydroxyhexanoic acid lactone
    • |A-Hexanolactone
    • ()-5-Hexanolide
    • (RS)-delta-Hexalactone
    • DELTA-HEXALACTONE-
    • delta-Hexalactone, >=98%
    • SCHEMBL538695
    • DTXCID40811197
    • (RS)-.DELTA.-HEXALACTONE
    • CHEBI:172408
    • delta-Hexalactone, >=98%, FG
    • (+/-)-DELTA-HEXALACTONE
    • 6-Methyltetrahydro-2H-pyran-2-one
    • NSC32863
    • 6-METHYL-DELTA-VALEROLACTONE
    • MFCD01863072
    • NSC134774
    • 6-Methyltetrahydro-2H-pyran-2-one #
    • AKOS005206840
    • FD04209
    • SB46869
    • AS-56639
    • DA-41276
    • Hexanoic acid, 5-hydroxy-, delta-lactone
    • SY048899
    • SY313605
    • H0759
    • NS00012559
    • EN300-29539
    • D90945
    • Q27275313
    • ()--Hexalactone; 5-Hexanolide; 5-Hydroxyhexanoic acid lactone

  • Applications

    δ-Hexalactone (CAS 823-22-3) is a creamy, coconut-fruity lactone widely used by the flavour industry to boost buttery sweetness and milky mouth-feel in candies, baked goods, chocolate, ice cream, alcoholic and non-alcoholic drinks, plant-based dairy analogues, e-liquids, and rum or whisky notes; in perfumery and personal-care products it adds smooth warmth and tropical fruit depth to skin and hair formulations; the molecule also serves as an intermediate for the semi-synthesis of insect pheromones, pharmaceuticals, biodegradable packaging additives, and as a green solvent in material research; recognised as FEMA/GRAS, δ-Hexalactone allows manufacturers to fine-tune sensory profiles at very low dosages while offering good thermal stability.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 578.29
    methanol 813.17
    isopropanol 309.18
    water 12.97
    ethyl acetate 252.69
    n-propanol 311.35
    acetone 455.67
    n-butanol 238.15
    acetonitrile 458.94
    DMF 485.82
    toluene 83.36
    isobutanol 177.61
    1,4-dioxane 525.03
    methyl acetate 250.54
    THF 628.34
    2-butanone 252.75
    n-pentanol 175.27
    sec-butanol 206.49
    n-hexane 18.8
    ethylene glycol 141.62
    NMP 575.17
    cyclohexane 19.56
    DMSO 688.25
    n-butyl acetate 146.49
    n-octanol 91.59
    chloroform 889.67
    n-propyl acetate 125.74
    acetic acid 1108.64
    dichloromethane 747.22
    cyclohexanone 359.68
    propylene glycol 138.75
    isopropyl acetate 130.4
    DMAc 332.59
    2-ethoxyethanol 255.86
    isopentanol 174.94
    n-heptane 10.12
    ethyl formate 186.44
    1,2-dichloroethane 306.29
    n-hexanol 156.04
    2-methoxyethanol 481.9
    isobutyl acetate 76.11
    tetrachloromethane 69.46
    n-pentyl acetate 115.88
    transcutol 1281.61
    n-heptanol 65.02
    ethylbenzene 41.78
    MIBK 110.97
    2-propoxyethanol 299.45
    tert-butanol 281.69
    MTBE 151.16
    2-butoxyethanol 149.71
    propionic acid 407.65
    o-xylene 58.34
    formic acid 449.4
    diethyl ether 196.1
    m-xylene 69.53
    p-xylene 61.58
    chlorobenzene 200.03
    dimethyl carbonate 72.46
    n-octane 4.73
    formamide 430.41
    cyclopentanone 463.5
    2-pentanone 201.69
    anisole 123.3
    cyclopentyl methyl ether 204.0
    gamma-butyrolactone 636.28
    1-methoxy-2-propanol 300.41
    pyridine 360.37
    3-pentanone 129.07
    furfural 541.87
    n-dodecane 5.84
    diethylene glycol 300.14
    diisopropyl ether 45.62
    tert-amyl alcohol 192.23
    acetylacetone 279.95
    n-hexadecane 6.52
    acetophenone 120.32
    methyl propionate 174.46
    isopentyl acetate 121.63
    trichloroethylene 638.96
    n-nonanol 74.44
    cyclohexanol 171.49
    benzyl alcohol 128.72
    2-ethylhexanol 72.28
    isooctanol 51.95
    dipropyl ether 68.97
    1,2-dichlorobenzene 168.88
    ethyl lactate 69.91
    propylene carbonate 285.01
    n-methylformamide 355.56
    2-pentanol 132.48
    n-pentane 17.58
    1-propoxy-2-propanol 171.62
    1-methoxy-2-propyl acetate 153.46
    2-(2-methoxypropoxy) propanol 190.09
    mesitylene 41.83
    ε-caprolactone 345.65
    p-cymene 33.33
    epichlorohydrin 515.15
    1,1,1-trichloroethane 261.35
    2-aminoethanol 251.38
    morpholine-4-carbaldehyde 505.88
    sulfolane 625.46
    2,2,4-trimethylpentane 10.37
    2-methyltetrahydrofuran 402.87
    n-hexyl acetate 187.74
    isooctane 8.0
    2-(2-butoxyethoxy)ethanol 293.9
    sec-butyl acetate 81.09
    tert-butyl acetate 132.5
    decalin 12.86
    glycerin 205.06
    diglyme 403.59
    acrylic acid 395.67
    isopropyl myristate 63.95
    n-butyric acid 387.78
    acetyl acetate 205.6
    di(2-ethylhexyl) phthalate 77.03
    ethyl propionate 98.34
    nitromethane 983.87
    1,2-diethoxyethane 235.31
    benzonitrile 218.09
    trioctyl phosphate 49.42
    1-bromopropane 160.1
    gamma-valerolactone 595.48
    n-decanol 52.25
    triethyl phosphate 53.06
    4-methyl-2-pentanol 72.41
    propionitrile 233.94
    vinylene carbonate 275.24
    1,1,2-trichlorotrifluoroethane 336.06
    DMS 147.45
    cumene 34.0
    2-octanol 48.45
    2-hexanone 138.72
    octyl acetate 86.86
    limonene 48.88
    1,2-dimethoxyethane 302.51
    ethyl orthosilicate 49.09
    tributyl phosphate 71.69
    diacetone alcohol 171.42
    N,N-dimethylaniline 78.92
    acrylonitrile 339.75
    aniline 174.19
    1,3-propanediol 295.31
    bromobenzene 184.05
    dibromomethane 423.8
    1,1,2,2-tetrachloroethane 458.3
    2-methyl-cyclohexyl acetate 85.77
    tetrabutyl urea 84.42
    diisobutyl methanol 43.61
    2-phenylethanol 123.33
    styrene 59.58
    dioctyl adipate 102.8
    dimethyl sulfate 135.45
    ethyl butyrate 86.63
    methyl lactate 107.22
    butyl lactate 94.47
    diethyl carbonate 66.06
    propanediol butyl ether 189.89
    triethyl orthoformate 64.76
    p-tert-butyltoluene 32.63
    methyl 4-tert-butylbenzoate 118.88
    morpholine 525.54
    tert-butylamine 144.93
    n-dodecanol 38.99
    dimethoxymethane 231.37
    ethylene carbonate 203.89
    cyrene 148.3
    2-ethoxyethyl acetate 193.58
    2-ethylhexyl acetate 88.77
    1,2,4-trichlorobenzene 208.5
    4-methylpyridine 320.03
    dibutyl ether 90.05
    2,6-dimethyl-4-heptanol 43.61
    DEF 213.48
    dimethyl isosorbide 290.73
    tetrachloroethylene 285.23
    eugenol 130.06
    triacetin 182.61
    span 80 165.39
    1,4-butanediol 119.68
    1,1-dichloroethane 348.49
    2-methyl-1-pentanol 143.35
    methyl formate 240.66
    2-methyl-1-butanol 156.04
    n-decane 9.04
    butyronitrile 230.72
    3,7-dimethyl-1-octanol 82.82
    1-chlorooctane 44.49
    1-chlorotetradecane 18.67
    n-nonane 8.43
    undecane 7.05
    tert-butylcyclohexane 13.54
    cyclooctane 6.49
    cyclopentanol 251.05
    tetrahydropyran 354.1
    tert-amyl methyl ether 107.16
    2,5,8-trioxanonane 312.87
    1-hexene 67.35
    2-isopropoxyethanol 160.22
    2,2,2-trifluoroethanol 248.74
    methyl butyrate 139.34

    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
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 4.22%