3,4,5,6,7,8-Hexahydrocoumarin

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  • Identifiers

    CAS number
    700-82-3

    Molecular formula
    C9H12O2

    SMILES
    C1CCC2=C(C1)CCC(=O)O2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Coconut 68.32%
    Coumarinic 65.67%
    Lactonic 54.02%
    Spicy 43.29%
    Creamy 42.89%
    Herbal 41.87%
    Tobacco 40.87%
    Nutty 38.99%
    Sweet 37.55%
    Woody 34.64%

     

    Flavor
    Coconut 35.76%
    Coumarin 32.97%
    Tonka 31.37%
    Minty 28.91%
    Fatty 28.48%
    Animal 27.35%
    Buttery 25.51%
    Fruity 25.15%
    Herbal 24.44%
    Caramel 23.01%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    8.61 (weak base)

    Molecular weight
    152.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    266°C

    Flash point

    • 114.97 ˚C est.

  • Synonyms

    • Hexahydrocoumarin
    • 700-82-3
    • 3,4,5,6,7,8-Hexahydro-2H-1-benzopyran-2-one
    • 2H-1-Benzopyran-2-one, 3,4,5,6,7,8-hexahydro-
    • 3,4,5,6,7,8-hexahydro-2H-chromen-2-one
    • 3,4,5,6,7,8-hexahydrochromen-2-one
    • 3,4,5,6,7,8-Hexahydrocoumarin
    • 23DDW3J2FU
    • EINECS 211-851-4
    • Coumarin, 3,4,5,6,7,8-hexahydro-
    • AI3-28144
    • DTXSID80220269
    • .DELTA.-1,6-2-OXABICYCLO(4.4.0)DECEN-3-ONE
    • 2H-1-BENZOPYRAN-2-ONE, 3,4,5,6,7,8-HEXAHYDRO
    • 1-CYCLOHEXENE-1-PROPANOIC ACID, 2-HYDROXY-, .DELTA.-LACTONE
    • UNII-23DDW3J2FU
    • Coumarin, 3,4,5,6,7,8-hexahydro- (6CI,7CI,8CI); 3,4,5,6,7,8-Hexahydro-2H-1-benzopyran-2-one; 1-Cyclohexene-1-propanoic acid, 2-hydroxy-, d-lactone; 3,4,5,6,7,8-Hexahydrocoumarin; Hexahydrocoumarin; ?-1,6-2-Oxabicyclo(4.4.0)decen-3-one
    • SCHEMBL11697777
    • DTXCID30142760
    • ODFRBYOJLDRSKF-UHFFFAOYSA-N
    • AKOS028108572
    • DB-270167
    • NS00037003
    • A11798
    • EN300-19448985
    • DELTA-1,6-2-OXABICYCLO(4.4.0)DECEN-3-ONE
    • Q27253742
    • 3,4,5,6,7,8-Hexahydrocoumarin 100 microg/mL in Acetonitrile
    • 1-CYCLOHEXENE-1-PROPANOIC ACID, 2-HYDROXY-, DELTA-LACTONE

  • Applications

    3,4,5,6,7,8-Hexahydrocoumarin (CAS 700-82-3) is used primarily as a fragrance ingredient in perfumery and cosmetics, contributing a mild, sweet vanilla-like aroma and, in some formulations, functioning as a fixative to extend scent life. It is commonly evaluated for use in household cleaning products and air fresheners as an odorant or fragrance additive. In coatings, inks, and plastics formulations, it may be incorporated to impart scent and help mask undesirable odors. In industrial manufacturing, it can serve as an intermediate or building block for fragrance-related compounds and specialty chemicals. It may also be used in adhesives formulations to provide scent enhancement. Applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 189.56
    methanol 302.03
    isopropanol 139.91
    water 0.7
    ethyl acetate 472.51
    n-propanol 144.29
    acetone 815.66
    n-butanol 119.48
    acetonitrile 734.58
    DMF 1149.95
    toluene 271.9
    isobutanol 101.35
    1,4-dioxane 1092.95
    methyl acetate 601.4
    THF 868.72
    2-butanone 548.78
    n-pentanol 96.64
    sec-butanol 106.75
    n-hexane 8.22
    ethylene glycol 66.36
    NMP 933.77
    cyclohexane 18.65
    DMSO 1373.55
    n-butyl acetate 282.51
    n-octanol 85.34
    chloroform 1689.06
    n-propyl acetate 259.29
    acetic acid 390.71
    dichloromethane 1818.07
    cyclohexanone 787.15
    propylene glycol 56.53
    isopropyl acetate 242.91
    DMAc 709.67
    2-ethoxyethanol 232.63
    isopentanol 123.69
    n-heptane 8.6
    ethyl formate 300.65
    1,2-dichloroethane 964.62
    n-hexanol 111.55
    2-methoxyethanol 435.58
    isobutyl acetate 151.75
    tetrachloromethane 120.16
    n-pentyl acetate 207.92
    transcutol 1836.27
    n-heptanol 65.9
    ethylbenzene 116.79
    MIBK 208.26
    2-propoxyethanol 289.06
    tert-butanol 175.11
    MTBE 181.33
    2-butoxyethanol 193.13
    propionic acid 295.42
    o-xylene 148.09
    formic acid 134.72
    diethyl ether 224.38
    m-xylene 166.0
    p-xylene 161.44
    chlorobenzene 509.99
    dimethyl carbonate 230.28
    n-octane 6.11
    formamide 331.22
    cyclopentanone 986.5
    2-pentanone 354.56
    anisole 329.55
    cyclopentyl methyl ether 296.96
    gamma-butyrolactone 1270.69
    1-methoxy-2-propanol 287.57
    pyridine 1015.12
    3-pentanone 290.39
    furfural 1080.13
    n-dodecane 8.39
    diethylene glycol 259.47
    diisopropyl ether 63.68
    tert-amyl alcohol 124.08
    acetylacetone 607.6
    n-hexadecane 10.12
    acetophenone 322.67
    methyl propionate 374.05
    isopentyl acetate 229.92
    trichloroethylene 2080.88
    n-nonanol 76.47
    cyclohexanol 143.64
    benzyl alcohol 220.9
    2-ethylhexanol 77.6
    isooctanol 63.26
    dipropyl ether 98.63
    1,2-dichlorobenzene 449.93
    ethyl lactate 111.66
    propylene carbonate 525.4
    n-methylformamide 597.79
    2-pentanol 78.28
    n-pentane 7.67
    1-propoxy-2-propanol 182.85
    1-methoxy-2-propyl acetate 275.26
    2-(2-methoxypropoxy) propanol 255.62
    mesitylene 102.19
    ε-caprolactone 610.79
    p-cymene 68.45
    epichlorohydrin 1365.91
    1,1,1-trichloroethane 658.16
    2-aminoethanol 110.21
    morpholine-4-carbaldehyde 1033.98
    sulfolane 1201.6
    2,2,4-trimethylpentane 8.47
    2-methyltetrahydrofuran 531.41
    n-hexyl acetate 313.01
    isooctane 8.0
    2-(2-butoxyethoxy)ethanol 403.21
    sec-butyl acetate 168.61
    tert-butyl acetate 254.46
    decalin 17.89
    glycerin 116.0
    diglyme 798.79
    acrylic acid 312.64
    isopropyl myristate 107.76
    n-butyric acid 295.91
    acetyl acetate 357.21
    di(2-ethylhexyl) phthalate 114.54
    ethyl propionate 223.02
    nitromethane 1348.84
    1,2-diethoxyethane 422.36
    benzonitrile 492.9
    trioctyl phosphate 74.33
    1-bromopropane 292.48
    gamma-valerolactone 1257.03
    n-decanol 58.77
    triethyl phosphate 102.03
    4-methyl-2-pentanol 63.63
    propionitrile 381.7
    vinylene carbonate 558.3
    1,1,2-trichlorotrifluoroethane 531.87
    DMS 365.31
    cumene 79.28
    2-octanol 54.54
    2-hexanone 238.75
    octyl acetate 140.97
    limonene 86.01
    1,2-dimethoxyethane 531.68
    ethyl orthosilicate 88.56
    tributyl phosphate 107.28
    diacetone alcohol 249.23
    N,N-dimethylaniline 181.8
    acrylonitrile 657.58
    aniline 302.1
    1,3-propanediol 166.22
    bromobenzene 587.16
    dibromomethane 892.3
    1,1,2,2-tetrachloroethane 1264.63
    2-methyl-cyclohexyl acetate 151.74
    tetrabutyl urea 138.46
    diisobutyl methanol 56.26
    2-phenylethanol 190.73
    styrene 175.8
    dioctyl adipate 165.82
    dimethyl sulfate 395.84
    ethyl butyrate 186.67
    methyl lactate 160.3
    butyl lactate 151.24
    diethyl carbonate 142.83
    propanediol butyl ether 205.15
    triethyl orthoformate 120.87
    p-tert-butyltoluene 65.55
    methyl 4-tert-butylbenzoate 243.67
    morpholine 860.23
    tert-butylamine 92.57
    n-dodecanol 46.94
    dimethoxymethane 489.43
    ethylene carbonate 430.58
    cyrene 223.25
    2-ethoxyethyl acetate 386.48
    2-ethylhexyl acetate 180.22
    1,2,4-trichlorobenzene 536.71
    4-methylpyridine 824.04
    dibutyl ether 142.16
    2,6-dimethyl-4-heptanol 56.26
    DEF 434.07
    dimethyl isosorbide 442.51
    tetrachloroethylene 697.26
    eugenol 244.31
    triacetin 354.04
    span 80 204.38
    1,4-butanediol 67.35
    1,1-dichloroethane 766.02
    2-methyl-1-pentanol 103.31
    methyl formate 498.73
    2-methyl-1-butanol 103.08
    n-decane 12.07
    butyronitrile 285.1
    3,7-dimethyl-1-octanol 94.19
    1-chlorooctane 71.07
    1-chlorotetradecane 30.96
    n-nonane 10.53
    undecane 9.9
    tert-butylcyclohexane 15.94
    cyclooctane 7.04
    cyclopentanol 188.87
    tetrahydropyran 552.32
    tert-amyl methyl ether 125.04
    2,5,8-trioxanonane 501.97
    1-hexene 48.33
    2-isopropoxyethanol 171.45
    2,2,2-trifluoroethanol 153.43
    methyl butyrate 292.8

    Scent© AI

1 4

IFRA standard 51

Recommendation
Prohibition
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0 %
Category 2
Products applied to the axillae
 0 % Category 7B
Leave-on products applied to the hair with some hand contact
 0 %
Category 3
Products applied to the face/body using fingertips
 0 % Category 8
Products with significant anogenital exposure
 0 %
Category 4
Products related to fine fragrance
 0 % Category 9
Products with body and hand exposure, primarily rinse off
 0 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0 % Category 10A
Household care products with mostly hand contact
 0 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0 %
Category 5D
Baby Creams, baby Oils and baby talc
 0 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0 %
Category 6
Products with oral and lip exposure
 0 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 0 %

Prohibition
Hexahydrocoumarin should not be used as a fragrance ingredient.