Delta-Octalactone

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    698-76-0

    Molecular formula
    C8H14O2

    SMILES
    CCCC1CCCC(=O)O1

    Retention indicies (RI)

    • DB5: 1288.0
    • Carbowax: 1938.71

  • Odor profile

    Fragrance
    Sweet 84.81%
    Coconut 82.58%
    Creamy 78.5%
    Fatty 76.74%
    Coumarinic 68.99%
    Lactonic 66.21%
    Buttery 61.77%
    Fruity 58.93%
    Dairy 57.21%
    Milky 56.92%

     

    Flavor
    Sweet 86.7%
    Coconut 77.36%
    Tonka 55.42%
    Creamy 52.85%
    Peach 50.08%
    Fatty 47.7%
    Coumarin 46.86%
    Dairy 46.46%
    Caramel 45.15%
    Herbal 42.19%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.84 (neutral)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    246°C

    Flash point

    • 78.57 ˚C est.

  • Synonyms

    • 698-76-0
    • delta-Octanolactone
    • DELTA-OCTALACTONE
    • 5-Octanolide
    • 6-propyloxan-2-one
    • 5-Hydroxyoctanoic acid lactone
    • 2H-Pyran-2-one, tetrahydro-6-propyl-
    • 5-Octalactone
    • .delta.-Octalactone
    • Tetrahydro-6-propyl-2H-pyran-2-one
    • delta-octanolide
    • FEMA No. 3214
    • delta-Propyl-delta-valerolactone
    • 5-Propyl-5-hydroxypentanoic acid lactone
    • EINECS 211-820-5
    • BRN 0111515
    • DTXSID5047164
    • 8AA944C37V
    • 6-Propyltetrahydro-2H-pyran-2-one
    • Octanoic acid, 5-hydroxy-, lactone
    • MFCD00144051
    • 5-Hydroxyoctanoic acid .delta.-lactone
    • d-Octalactone
    • DELTA-OCTALACTONE [FCC]
    • 6-Propyl-tetrahydropyran-2-one
    • DTXCID3027164
    • (RS)-.DELTA.-OCTALACTONE
    • .DELTA.-OCTALACTONE [FHFI]
    • 5-17-09-00068 (Beilstein Handbook Reference)
    • 1,5-Octalactone
    • UNII-8AA944C37V
    • .beta.-Octalactone
    • .delta.-Octanolide
    • Tetrahydro-6-propyl-2H-pyran-2-one; 5-Hydroxyoctanoic acid lactone; 5-Octanolide; d-Propyl-d-valerolactone
    • Octa-1,5-lactone
    • .delta.-Octanolactone
    • Octanoic acid, 5-hydroxy-, lactone (6CI)
    • .delta.-Propylvalerolactone
    • SCHEMBL310717
    • (RS)-DELTA-OCTALACTONE
    • delta-Octanolactone, AldrichCPR
    • CHEMBL3182050
    • CHEBI:180286
    • 5-Hydroxyoctanoic acid delta-lactone
    • Tox21_302699
    • LMFA07040017
    • 6-Propyltetrahydro-2H-pyran-2-one #
    • AKOS015902477
    • CS-W018288
    • xi-Tetrahydro-6-propyl-2H-pyran-2-one
    • NCGC00256846-01
    • AS-56636
    • CAS-698-76-0
    • SY050131
    • NS00013081
    • O0220
    • Octanoic acid, 5-hydroxy-, .delta.-lactone
    • D70795
    • EN300-817814
    • Q27270106
    • 211-820-5

  • Applications

    Delta-Octalactone (δ-octalactone, CAS 698-76-0) is a lactone with creamy coconut, milky, peach/apricot and caramel facets, widely used in flavor and fragrance to build roundness and warmth in confectionery, baked goods, chocolate, caramel, ice cream, yogurt, dairy and fruit beverages, plant-based dairy analogs, RTD coffee and coconut water; it boosts coconut or stone-fruit notes, softens bitterness, and synergizes with γ-decalactone, γ-undecalactone, vanillin, coumarin and woody resins, typically dosed at very low levels (ppm or trace) in liquid or encapsulated flavors; in perfumery and personal/home care it imparts a gourmand, lactonic tropical creaminess to fine fragrance, shampoos, shower gels, soaps, detergents and candles, offering good substantivity, being soluble in ethanol/propylene glycol but sparingly soluble in water, reasonably stable to heat and mild acidity, and should be used in line with current flavor–fragrance safety regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 929.21
    methanol 1151.03
    isopropanol 748.67
    water 1.04
    ethyl acetate 553.3
    n-propanol 646.64
    acetone 1010.02
    n-butanol 591.91
    acetonitrile 984.98
    DMF 1118.2
    toluene 315.64
    isobutanol 515.71
    1,4-dioxane 956.18
    methyl acetate 512.13
    THF 1249.25
    2-butanone 634.86
    n-pentanol 400.22
    sec-butanol 545.16
    n-hexane 75.03
    ethylene glycol 172.43
    NMP 1031.16
    cyclohexane 152.26
    DMSO 1544.87
    n-butyl acetate 631.51
    n-octanol 315.53
    chloroform 2932.04
    n-propyl acetate 374.98
    acetic acid 1096.35
    dichloromethane 2566.05
    cyclohexanone 1141.14
    propylene glycol 246.87
    isopropyl acetate 337.8
    DMAc 661.47
    2-ethoxyethanol 388.85
    isopentanol 489.25
    n-heptane 62.44
    ethyl formate 514.6
    1,2-dichloroethane 1074.73
    n-hexanol 563.42
    2-methoxyethanol 684.43
    isobutyl acetate 241.52
    tetrachloromethane 275.27
    n-pentyl acetate 367.5
    transcutol 1629.14
    n-heptanol 234.13
    ethylbenzene 189.88
    MIBK 311.04
    2-propoxyethanol 629.61
    tert-butanol 738.17
    MTBE 405.42
    2-butoxyethanol 343.53
    propionic acid 688.66
    o-xylene 215.16
    formic acid 245.75
    diethyl ether 423.23
    m-xylene 224.63
    p-xylene 250.93
    chlorobenzene 729.17
    dimethyl carbonate 172.88
    n-octane 28.83
    formamide 333.7
    cyclopentanone 1138.04
    2-pentanone 518.65
    anisole 384.15
    cyclopentyl methyl ether 489.99
    gamma-butyrolactone 1377.48
    1-methoxy-2-propanol 530.45
    pyridine 1105.85
    3-pentanone 336.21
    furfural 1194.86
    n-dodecane 32.15
    diethylene glycol 425.0
    diisopropyl ether 136.78
    tert-amyl alcohol 499.08
    acetylacetone 599.55
    n-hexadecane 37.21
    acetophenone 398.85
    methyl propionate 402.73
    isopentyl acetate 501.02
    trichloroethylene 2201.14
    n-nonanol 251.95
    cyclohexanol 583.68
    benzyl alcohol 357.4
    2-ethylhexanol 300.5
    isooctanol 189.59
    dipropyl ether 280.99
    1,2-dichlorobenzene 624.53
    ethyl lactate 185.87
    propylene carbonate 779.69
    n-methylformamide 642.59
    2-pentanol 384.81
    n-pentane 73.11
    1-propoxy-2-propanol 482.52
    1-methoxy-2-propyl acetate 428.56
    2-(2-methoxypropoxy) propanol 411.76
    mesitylene 152.3
    ε-caprolactone 913.83
    p-cymene 157.39
    epichlorohydrin 1242.91
    1,1,1-trichloroethane 967.89
    2-aminoethanol 346.0
    morpholine-4-carbaldehyde 929.68
    sulfolane 1562.11
    2,2,4-trimethylpentane 40.03
    2-methyltetrahydrofuran 875.35
    n-hexyl acetate 592.45
    isooctane 35.61
    2-(2-butoxyethoxy)ethanol 543.84
    sec-butyl acetate 226.95
    tert-butyl acetate 334.12
    decalin 66.28
    glycerin 295.29
    diglyme 841.02
    acrylic acid 608.51
    isopropyl myristate 221.22
    n-butyric acid 907.7
    acetyl acetate 389.55
    di(2-ethylhexyl) phthalate 229.26
    ethyl propionate 295.11
    nitromethane 1342.33
    1,2-diethoxyethane 480.65
    benzonitrile 779.14
    trioctyl phosphate 171.11
    1-bromopropane 686.27
    gamma-valerolactone 1242.8
    n-decanol 181.74
    triethyl phosphate 171.65
    4-methyl-2-pentanol 211.37
    propionitrile 670.82
    vinylene carbonate 776.6
    1,1,2-trichlorotrifluoroethane 782.12
    DMS 371.24
    cumene 140.3
    2-octanol 185.36
    2-hexanone 393.06
    octyl acetate 292.6
    limonene 238.3
    1,2-dimethoxyethane 707.85
    ethyl orthosilicate 150.08
    tributyl phosphate 215.63
    diacetone alcohol 400.84
    N,N-dimethylaniline 250.03
    acrylonitrile 889.01
    aniline 460.38
    1,3-propanediol 460.95
    bromobenzene 801.89
    dibromomethane 1666.76
    1,1,2,2-tetrachloroethane 1534.07
    2-methyl-cyclohexyl acetate 305.85
    tetrabutyl urea 264.03
    diisobutyl methanol 169.86
    2-phenylethanol 387.04
    styrene 280.35
    dioctyl adipate 342.63
    dimethyl sulfate 309.96
    ethyl butyrate 366.95
    methyl lactate 234.04
    butyl lactate 296.16
    diethyl carbonate 253.2
    propanediol butyl ether 414.63
    triethyl orthoformate 230.21
    p-tert-butyltoluene 144.18
    methyl 4-tert-butylbenzoate 366.39
    morpholine 1022.66
    tert-butylamine 473.77
    n-dodecanol 138.84
    dimethoxymethane 467.83
    ethylene carbonate 609.01
    cyrene 304.79
    2-ethoxyethyl acetate 411.83
    2-ethylhexyl acetate 367.66
    1,2,4-trichlorobenzene 691.62
    4-methylpyridine 958.14
    dibutyl ether 330.04
    2,6-dimethyl-4-heptanol 169.86
    DEF 534.37
    dimethyl isosorbide 613.01
    tetrachloroethylene 939.61
    eugenol 351.75
    triacetin 492.06
    span 80 431.34
    1,4-butanediol 200.04
    1,1-dichloroethane 1191.73
    2-methyl-1-pentanol 343.1
    methyl formate 476.86
    2-methyl-1-butanol 434.43
    n-decane 49.81
    butyronitrile 759.15
    3,7-dimethyl-1-octanol 287.97
    1-chlorooctane 222.8
    1-chlorotetradecane 89.33
    n-nonane 49.53
    undecane 38.53
    tert-butylcyclohexane 59.84
    cyclooctane 41.01
    cyclopentanol 672.48
    tetrahydropyran 899.63
    tert-amyl methyl ether 270.8
    2,5,8-trioxanonane 635.88
    1-hexene 276.52
    2-isopropoxyethanol 286.22
    2,2,2-trifluoroethanol 237.58
    methyl butyrate 444.17

    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
Blackcurrant bud 1 68606-81-5 Ribes nigrum L., fam. Grossulariaceae 0.02%
Hedychium coronarium flower (Japan) Hedychium coronarium Koenig, fam. Zingiberaceae 0.04%
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 0.35%