Octahydrocoumarin

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  • Identifiers

    CAS number
    4430-31-3

    Molecular formula
    C9H14O2

    SMILES
    C1CCC2C(C1)CCC(=O)O2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Coconut 74.44%
    Coumarinic 71.64%
    Sweet 67.5%
    Woody 63.8%
    Lactonic 60.83%
    Herbal 60.72%
    Spicy 58.15%
    Creamy 56.95%
    Tobacco 43.22%
    Oily 42.33%

     

    Flavor
    Coconut 33.54%
    Minty 30.17%
    Animal 29.63%
    Tonka 29.46%
    Coumarin 29.24%
    Sweet 28.87%
    Fruity 26.35%
    Herbal 25.93%
    Fatty 25.59%
    Buttery 24.9%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.16 (weak base)

    Molecular weight
    154.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 144.00 to 146.00 °C. @ 16.00 mm Hg

    Flash point

    • 106.79 ˚C est.

    Solubility expt.

    • Insoluble in water; soluble in oils
    • soluble (in ethanol)

  • Synonyms

    • Octahydro-2H-chromen-2-one
    • Octahydrocoumarin
    • 4430-31-3
    • Octahydro-2H-1-benzopyran-2-one
    • Cyclohexyllactone
    • Bicyclononalactone
    • Cyclohexyl lactone
    • 3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
    • Octahydro-1-benzopyran-2-one
    • 2H-1-Benzopyran-2-one, octahydro-
    • FEMA No. 3791
    • COUMARIN, OCTAHYDRO-
    • EINECS 224-623-4
    • AI3-28142
    • Octahydrochromen-2-one
    • MFCD00221714
    • H6VNF31DVW
    • DTXSID7052105
    • UNII-H6VNF31DVW
    • perhydrocoumarin
    • octahydrocoumarine
    • octahydro-coumarin
    • Octahydrocoumarin, 8CI
    • SCHEMBL113746
    • Octahydro-2H-chromen-2-one #
    • OCTAHYDROCOUMARIN [FHFI]
    • DTXCID9030672
    • CHEBI:180439
    • STL560925
    • AKOS006241606
    • NCGC00178178-01
    • 2-Hydroxycyclohexanepropanoic acid lactone
    • DS-19651
    • SY316402
    • DB-070530
    • CS-0063175
    • NS00013054
    • D73280
    • CYCLOHEXANEPROPANOIC ACID, 2-HYDROXY-, GAMMA-LACTONE
    • CYCLOHEXANEPROPIONIC ACID, 2-HYDROXY-, GAMMA-LACTONE
    • CYCLOHEXANEPROPANOIC ACID, 2-HYDROXY-, .GAMMA.-LACTONE
    • CYCLOHEXANEPROPIONIC ACID, 2-HYDROXY-, .GAMMA.-LACTONE

  • Applications

    Octahydrocoumarin is used primarily as a fragrance ingredient, functioning as an odorant and, in some formulations, as a fixative to help balance and prolong scent notes in perfumery and cosmetics. It is also employed in household products such as air fresheners and cleaners to impart a warm, vanilla-like note. In industrial manufacturing, it can serve as an intermediate in organic synthesis and as a fragrance additive in coatings, inks, and specialty polymers. Additionally, it may be evaluated for flavor/aroma applications in formulation work, depending on regulatory limits and specific product requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 570.17
    methanol 792.03
    isopropanol 474.08
    water 1.47
    ethyl acetate 960.79
    n-propanol 409.89
    acetone 1580.66
    n-butanol 335.83
    acetonitrile 1325.05
    DMF 1419.45
    toluene 394.24
    isobutanol 282.84
    1,4-dioxane 1782.5
    methyl acetate 992.3
    THF 1527.82
    2-butanone 970.76
    n-pentanol 206.46
    sec-butanol 270.31
    n-hexane 14.26
    ethylene glycol 141.51
    NMP 980.58
    cyclohexane 46.49
    DMSO 2064.87
    n-butyl acetate 488.95
    n-octanol 142.61
    chloroform 2930.51
    n-propyl acetate 402.15
    acetic acid 837.91
    dichloromethane 2812.04
    cyclohexanone 1242.26
    propylene glycol 146.67
    isopropyl acetate 468.4
    DMAc 755.05
    2-ethoxyethanol 415.09
    isopentanol 299.74
    n-heptane 14.81
    ethyl formate 603.35
    1,2-dichloroethane 1506.31
    n-hexanol 249.51
    2-methoxyethanol 804.01
    isobutyl acetate 246.92
    tetrachloromethane 235.96
    n-pentyl acetate 307.53
    transcutol 3004.67
    n-heptanol 118.5
    ethylbenzene 154.27
    MIBK 370.1
    2-propoxyethanol 537.57
    tert-butanol 444.11
    MTBE 396.11
    2-butoxyethanol 304.61
    propionic acid 603.42
    o-xylene 208.41
    formic acid 282.88
    diethyl ether 483.79
    m-xylene 243.79
    p-xylene 205.68
    chlorobenzene 779.49
    dimethyl carbonate 296.57
    n-octane 8.99
    formamide 549.15
    cyclopentanone 1501.46
    2-pentanone 646.28
    anisole 435.83
    cyclopentyl methyl ether 519.62
    gamma-butyrolactone 1917.86
    1-methoxy-2-propanol 603.28
    pyridine 1458.57
    3-pentanone 452.69
    furfural 1536.68
    n-dodecane 11.82
    diethylene glycol 453.15
    diisopropyl ether 121.48
    tert-amyl alcohol 268.92
    acetylacetone 950.48
    n-hexadecane 14.3
    acetophenone 402.16
    methyl propionate 613.12
    isopentyl acetate 386.78
    trichloroethylene 3004.47
    n-nonanol 120.94
    cyclohexanol 323.09
    benzyl alcohol 323.83
    2-ethylhexanol 136.24
    isooctanol 105.8
    dipropyl ether 167.75
    1,2-dichlorobenzene 645.47
    ethyl lactate 165.54
    propylene carbonate 815.87
    n-methylformamide 926.53
    2-pentanol 205.82
    n-pentane 16.39
    1-propoxy-2-propanol 348.6
    1-methoxy-2-propyl acetate 445.9
    2-(2-methoxypropoxy) propanol 359.26
    mesitylene 151.78
    ε-caprolactone 1002.92
    p-cymene 96.54
    epichlorohydrin 2042.35
    1,1,1-trichloroethane 1106.15
    2-aminoethanol 237.59
    morpholine-4-carbaldehyde 1220.02
    sulfolane 1654.22
    2,2,4-trimethylpentane 15.28
    2-methyltetrahydrofuran 974.19
    n-hexyl acetate 469.05
    isooctane 15.33
    2-(2-butoxyethoxy)ethanol 586.96
    sec-butyl acetate 258.87
    tert-butyl acetate 429.5
    decalin 26.09
    glycerin 238.61
    diglyme 1144.75
    acrylic acid 546.61
    isopropyl myristate 146.62
    n-butyric acid 752.65
    acetyl acetate 615.84
    di(2-ethylhexyl) phthalate 155.94
    ethyl propionate 340.05
    nitromethane 2185.17
    1,2-diethoxyethane 738.12
    benzonitrile 730.01
    trioctyl phosphate 102.25
    1-bromopropane 533.78
    gamma-valerolactone 1827.77
    n-decanol 89.62
    triethyl phosphate 130.83
    4-methyl-2-pentanol 132.45
    propionitrile 694.26
    vinylene carbonate 832.73
    1,1,2-trichlorotrifluoroethane 875.02
    DMS 457.19
    cumene 101.19
    2-octanol 90.65
    2-hexanone 376.63
    octyl acetate 187.8
    limonene 124.16
    1,2-dimethoxyethane 802.19
    ethyl orthosilicate 118.0
    tributyl phosphate 150.24
    diacetone alcohol 419.89
    N,N-dimethylaniline 218.74
    acrylonitrile 1078.93
    aniline 508.32
    1,3-propanediol 398.45
    bromobenzene 846.38
    dibromomethane 1479.99
    1,1,2,2-tetrachloroethane 1968.07
    2-methyl-cyclohexyl acetate 218.44
    tetrabutyl urea 171.32
    diisobutyl methanol 96.34
    2-phenylethanol 295.5
    styrene 234.42
    dioctyl adipate 224.15
    dimethyl sulfate 443.87
    ethyl butyrate 292.08
    methyl lactate 248.12
    butyl lactate 235.04
    diethyl carbonate 205.98
    propanediol butyl ether 349.68
    triethyl orthoformate 183.71
    p-tert-butyltoluene 91.39
    methyl 4-tert-butylbenzoate 312.71
    morpholine 1530.84
    tert-butylamine 226.56
    n-dodecanol 67.99
    dimethoxymethane 722.42
    ethylene carbonate 680.44
    cyrene 286.8
    2-ethoxyethyl acetate 569.88
    2-ethylhexyl acetate 285.12
    1,2,4-trichlorobenzene 744.04
    4-methylpyridine 1120.6
    dibutyl ether 227.02
    2,6-dimethyl-4-heptanol 96.34
    DEF 621.6
    dimethyl isosorbide 605.69
    tetrachloroethylene 1087.07
    eugenol 307.71
    triacetin 494.29
    span 80 296.26
    1,4-butanediol 136.86
    1,1-dichloroethane 1372.55
    2-methyl-1-pentanol 193.11
    methyl formate 778.99
    2-methyl-1-butanol 232.63
    n-decane 17.97
    butyronitrile 634.21
    3,7-dimethyl-1-octanol 155.1
    1-chlorooctane 111.0
    1-chlorotetradecane 44.11
    n-nonane 15.99
    undecane 14.27
    tert-butylcyclohexane 23.75
    cyclooctane 15.15
    cyclopentanol 418.17
    tetrahydropyran 1161.0
    tert-amyl methyl ether 214.63
    2,5,8-trioxanonane 702.26
    1-hexene 88.74
    2-isopropoxyethanol 298.0
    2,2,2-trifluoroethanol 280.08
    methyl butyrate 454.69

    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