3-(2-Methylpropylidene)-3a,4-dihydro-2-benzofuran-1(3H)-one

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C12H14O2

    SMILES
    CC(C)C=C1C2CC=CC=C2C(=O)O1

  • Odor profile

    Herbal 66.08%
    Spicy 65.41%
    Mint 47.16%
    Sweet 38.83%
    Celery 38.36%
    Coconut 33.45%
    Coumarinic 32.07%
    Green 31.04%
    Woody 30.82%
    Warm 28.13%

    Scent© AI

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.35 (neutral)

    Molecular weight
    190.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    263°C

    Flash point est.
    143.81 ˚C

  • Synonyms

    • 66983-88-8
    • Isobutylidendihydrophthalid
    • DTXSID70797697
    • 3-(2-Methylpropylidene)-3a,4-dihydro-2-benzofuran-1(3H)-one

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 132.79
    methanol 122.87
    isopropanol 146.68
    water 0.2
    ethyl acetate 144.29
    n-propanol 146.15
    acetone 213.09
    n-butanol 145.57
    acetonitrile 140.87
    DMF 455.8
    toluene 137.82
    isobutanol 134.17
    1,4-dioxane 277.95
    methyl acetate 168.25
    THF 423.86
    2-butanone 216.51
    n-pentanol 109.02
    sec-butanol 155.54
    n-hexane 9.82
    ethylene glycol 36.57
    NMP 424.04
    cyclohexane 24.57
    DMSO 206.3
    n-butyl acetate 142.09
    n-octanol 97.22
    chloroform 740.87
    n-propyl acetate 105.31
    acetic acid 142.77
    dichloromethane 554.21
    cyclohexanone 328.67
    propylene glycol 76.92
    isopropyl acetate 109.16
    DMAc 311.74
    2-ethoxyethanol 112.62
    isopentanol 143.68
    n-heptane 8.75
    ethyl formate 114.08
    1,2-dichloroethane 314.67
    n-hexanol 143.62
    2-methoxyethanol 197.93
    isobutyl acetate 82.82
    tetrachloromethane 60.87
    n-pentyl acetate 107.49
    transcutol 359.04
    n-heptanol 80.29
    ethylbenzene 80.35
    MIBK 126.19
    2-propoxyethanol 192.09
    tert-butanol 159.44
    MTBE 117.36
    2-butoxyethanol 124.23
    propionic acid 138.86
    o-xylene 89.84
    formic acid 39.34
    diethyl ether 104.14
    m-xylene 106.07
    p-xylene 104.47
    chlorobenzene 217.18
    dimethyl carbonate 93.45
    n-octane 7.58
    formamide 66.24
    cyclopentanone 388.71
    2-pentanone 171.29
    anisole 150.71
    cyclopentyl methyl ether 182.3
    gamma-butyrolactone 376.28
    1-methoxy-2-propanol 202.65
    pyridine 323.87
    3-pentanone 128.45
    furfural 324.04
    n-dodecane 11.15
    diethylene glycol 161.77
    diisopropyl ether 42.86
    tert-amyl alcohol 145.98
    acetylacetone 178.64
    n-hexadecane 12.96
    acetophenone 157.33
    methyl propionate 147.3
    isopentyl acetate 142.18
    trichloroethylene 645.68
    n-nonanol 86.27
    cyclohexanol 171.56
    benzyl alcohol 139.46
    2-ethylhexanol 84.8
    isooctanol 71.61
    dipropyl ether 57.28
    1,2-dichlorobenzene 190.98
    ethyl lactate 85.24
    propylene carbonate 251.53
    n-methylformamide 149.09
    2-pentanol 119.42
    n-pentane 11.73
    1-propoxy-2-propanol 141.78
    1-methoxy-2-propyl acetate 147.05
    2-(2-methoxypropoxy) propanol 157.42
    mesitylene 66.69
    ε-caprolactone 268.34
    p-cymene 53.24
    epichlorohydrin 405.56
    1,1,1-trichloroethane 255.91
    2-aminoethanol 78.72
    morpholine-4-carbaldehyde 323.55
    sulfolane 400.89
    2,2,4-trimethylpentane 12.01
    2-methyltetrahydrofuran 282.86
    n-hexyl acetate 177.02
    isooctane 10.0
    2-(2-butoxyethoxy)ethanol 182.53
    sec-butyl acetate 85.16
    tert-butyl acetate 116.34
    decalin 19.99
    glycerin 93.52
    diglyme 249.2
    acrylic acid 132.14
    isopropyl myristate 81.87
    n-butyric acid 177.04
    acetyl acetate 100.65
    di(2-ethylhexyl) phthalate 97.35
    ethyl propionate 99.95
    nitromethane 207.95
    1,2-diethoxyethane 116.56
    benzonitrile 204.52
    trioctyl phosphate 70.09
    1-bromopropane 173.77
    gamma-valerolactone 379.97
    n-decanol 69.77
    triethyl phosphate 65.13
    4-methyl-2-pentanol 83.14
    propionitrile 140.95
    vinylene carbonate 237.03
    1,1,2-trichlorotrifluoroethane 256.13
    DMS 155.91
    cumene 58.87
    2-octanol 69.46
    2-hexanone 117.67
    octyl acetate 105.71
    limonene 67.37
    1,2-dimethoxyethane 183.64
    ethyl orthosilicate 59.39
    tributyl phosphate 80.34
    diacetone alcohol 155.93
    N,N-dimethylaniline 105.36
    acrylonitrile 185.44
    aniline 174.76
    1,3-propanediol 122.63
    bromobenzene 235.06
    dibromomethane 370.92
    1,1,2,2-tetrachloroethane 495.82
    2-methyl-cyclohexyl acetate 108.66
    tetrabutyl urea 101.43
    diisobutyl methanol 55.64
    2-phenylethanol 153.66
    styrene 100.32
    dioctyl adipate 115.43
    dimethyl sulfate 139.53
    ethyl butyrate 92.49
    methyl lactate 111.92
    butyl lactate 106.72
    diethyl carbonate 78.92
    propanediol butyl ether 140.47
    triethyl orthoformate 73.74
    p-tert-butyltoluene 51.32
    methyl 4-tert-butylbenzoate 153.09
    morpholine 303.05
    tert-butylamine 100.95
    n-dodecanol 56.66
    dimethoxymethane 198.91
    ethylene carbonate 184.42
    cyrene 164.0
    2-ethoxyethyl acetate 136.3
    2-ethylhexyl acetate 113.47
    1,2,4-trichlorobenzene 237.48
    4-methylpyridine 307.09
    dibutyl ether 76.55
    2,6-dimethyl-4-heptanol 55.64
    DEF 191.19
    dimethyl isosorbide 249.08
    tetrachloroethylene 270.38
    eugenol 155.53
    triacetin 156.48
    span 80 146.91
    1,4-butanediol 62.87
    1,1-dichloroethane 318.45
    2-methyl-1-pentanol 118.37
    methyl formate 124.72
    2-methyl-1-butanol 138.74
    n-decane 15.45
    butyronitrile 154.79
    3,7-dimethyl-1-octanol 95.05
    1-chlorooctane 68.33
    1-chlorotetradecane 34.48
    n-nonane 13.68
    undecane 13.03
    tert-butylcyclohexane 17.05
    cyclooctane 9.19
    cyclopentanol 181.38
    tetrahydropyran 258.43
    tert-amyl methyl ether 97.7
    2,5,8-trioxanonane 213.26
    1-hexene 49.31
    2-isopropoxyethanol 100.49
    2,2,2-trifluoroethanol 64.38
    methyl butyrate 133.39

    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
Celery seed (Pakistan) 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.85%
Celery flower 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 2.9%
Celery seed 1 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 6.5%
Celery leaf 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 3.2%
Celery root 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.05%
Celery stem 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.3%