Butylphthalide

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  • Identifiers

    CAS number
    6066-49-5

    Molecular formula
    C12H14O2

    SMILES
    CCCCC1C2=CC=CC=C2C(=O)O1

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 2557.5

  • Odor profile

    Fragrance
    Herbal 73.68%
    Spicy 47.16%
    Celery 44.92%
    Sweet 44.59%
    Green 42.0%
    Phenolic 36.66%
    Balsamic 36.61%
    Coconut 36.5%
    Coumarinic 35.64%
    Lactonic 35.31%

     

    Flavor
    Herbal 75.41%
    Celery 40.67%
    Woody 31.12%
    Spice 29.35%
    Spicy 27.56%
    Warm 27.17%
    Balsam 26.04%
    Minty 24.95%
    Fresh 23.94%
    Lovage 23.25%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.96 (neutral)

    Molecular weight
    190.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 177.00 to 178.00 °C. @ 15.00 mm Hg

    Flash point

    • 141.93 ˚C est.

    Solubility expt.

    • Slightly soluble in water; soluble in oil
    • soluble (in ethanol)

  • Synonyms

    • Butylphthalide
    • 6066-49-5
    • 3-n-Butylphthalide
    • 3-BUTYLPHTHALIDE
    • 3-butylisobenzofuran-1(3H)-one
    • Phthalide, 3-butyl-
    • 1(3H)-Isobenzofuranone, 3-butyl-
    • 3-N-BUTYLPHATHLIDE
    • 3-Butyl-1(3H)-isobenzofuranone
    • FEMA No. 3334
    • Butylphthalide [INN]
    • dl-3-n-butylphthalide
    • CCRIS 7107
    • 3-butyl-3H-2-benzofuran-1-one
    • EINECS 228-000-8
    • UNII-822Q956KGM
    • 822Q956KGM
    • DL-NBP
    • (+/-)-3-BUTYLPHTHALIDE
    • MFCD01704513
    • N-butylphthalide
    • 3-Butyl-2-benzofuran-1(3H)-one
    • 3-n-Butylphthalide;3-Butylphthalide
    • (S)-3-Butyl-1(3H)-isobenzofuranone
    • 3-butyl-1,3-dihydro-2-benzofuran-1-one
    • 3-butyl phthalide
    • NBP
    • butilftalida
    • butylphthalidum
    • 3-butyl-3H-isobenzofuran-1-one
    • (+/-)-butylphthalide
    • Rac-3-n-butylphthalide
    • SCHEMBL716879
    • CHEMBL248594
    • BUTYLPHTHALIDE [WHO-DD]
    • 3-butyl-3H-2-benzouran-1-one
    • DTXSID50863687
    • CHEBI:177504
    • GLXC-02779
    • HMS3886B22
    • 3-N-BUTYLPHTHALIDE [FHFI]
    • BCP30933
    • HY-B0647
    • s9263
    • AKOS005362658
    • CCG-266504
    • CS-3609
    • DB12749
    • FB73833
    • 3-N-Butylphthalide, >=98% (HPLC)
    • AC-35096
    • AS-56990
    • DA-69983
    • SY231947
    • 3-Butylphthalide pound>>3-n-Butylphthalide
    • NS00012065
    • C17854
    • Q5003180
    • BRD-A59378440-001-01-3
    • 228-000-8

  • Applications

    Butylphthalide (CAS 6066-49-5) is primarily used as an intermediate in the synthesis of phthalide-derived compounds and as a fragrance-related ingredient in perfumery, where it can function as an odorant or fixative in formulations. In cosmetics and personal care, it may be used as a fragrance component; in household products, it can serve as a scent additive for air fresheners, detergents and cleaners. It also has potential application as a chemical building block in industrial manufacturing, including the development of specialty polymers and related materials.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 999.16
    methanol 1180.18
    isopropanol 628.04
    water 0.15
    ethyl acetate 1007.54
    n-propanol 883.45
    acetone 1254.32
    n-butanol 814.09
    acetonitrile 1002.64
    DMF 3087.84
    toluene 672.36
    isobutanol 664.0
    1,4-dioxane 1502.02
    methyl acetate 927.76
    THF 1337.36
    2-butanone 1129.21
    n-pentanol 499.22
    sec-butanol 625.9
    n-hexane 29.53
    ethylene glycol 191.39
    NMP 1447.44
    cyclohexane 76.31
    DMSO 1238.92
    n-butyl acetate 790.01
    n-octanol 202.49
    chloroform 2774.37
    n-propyl acetate 581.17
    acetic acid 565.73
    dichloromethane 2777.61
    cyclohexanone 1535.79
    propylene glycol 250.78
    isopropyl acetate 633.42
    DMAc 1428.58
    2-ethoxyethanol 668.92
    isopentanol 686.97
    n-heptane 13.03
    ethyl formate 625.56
    1,2-dichloroethane 2144.77
    n-hexanol 525.59
    2-methoxyethanol 1333.34
    isobutyl acetate 392.17
    tetrachloromethane 202.14
    n-pentyl acetate 435.54
    transcutol 2795.84
    n-heptanol 192.36
    ethylbenzene 297.55
    MIBK 537.47
    2-propoxyethanol 890.59
    tert-butanol 569.45
    MTBE 629.65
    2-butoxyethanol 415.57
    propionic acid 581.27
    o-xylene 296.04
    formic acid 209.83
    diethyl ether 862.75
    m-xylene 343.54
    p-xylene 333.38
    chlorobenzene 1165.87
    dimethyl carbonate 440.12
    n-octane 9.46
    formamide 477.71
    cyclopentanone 1420.31
    2-pentanone 968.97
    anisole 677.83
    cyclopentyl methyl ether 687.8
    gamma-butyrolactone 1304.89
    1-methoxy-2-propanol 929.79
    pyridine 1880.22
    3-pentanone 678.09
    furfural 1323.48
    n-dodecane 12.64
    diethylene glycol 657.4
    diisopropyl ether 185.45
    tert-amyl alcohol 515.76
    acetylacetone 946.42
    n-hexadecane 15.41
    acetophenone 585.57
    methyl propionate 923.56
    isopentyl acetate 707.15
    trichloroethylene 3414.61
    n-nonanol 175.52
    cyclohexanol 635.34
    benzyl alcohol 582.33
    2-ethylhexanol 263.57
    isooctanol 164.51
    dipropyl ether 207.82
    1,2-dichlorobenzene 870.47
    ethyl lactate 250.08
    propylene carbonate 831.11
    n-methylformamide 1242.21
    2-pentanol 471.83
    n-pentane 31.9
    1-propoxy-2-propanol 506.35
    1-methoxy-2-propyl acetate 627.92
    2-(2-methoxypropoxy) propanol 413.81
    mesitylene 185.46
    ε-caprolactone 1213.04
    p-cymene 114.38
    epichlorohydrin 2012.63
    1,1,1-trichloroethane 1121.59
    2-aminoethanol 459.57
    morpholine-4-carbaldehyde 1377.33
    sulfolane 1170.48
    2,2,4-trimethylpentane 24.15
    2-methyltetrahydrofuran 1011.48
    n-hexyl acetate 630.85
    isooctane 20.57
    2-(2-butoxyethoxy)ethanol 688.46
    sec-butyl acetate 394.69
    tert-butyl acetate 524.27
    decalin 45.16
    glycerin 325.37
    diglyme 1150.66
    acrylic acid 528.98
    isopropyl myristate 185.45
    n-butyric acid 889.23
    acetyl acetate 500.7
    di(2-ethylhexyl) phthalate 188.47
    ethyl propionate 474.44
    nitromethane 1222.29
    1,2-diethoxyethane 805.0
    benzonitrile 892.88
    trioctyl phosphate 128.42
    1-bromopropane 892.41
    gamma-valerolactone 1675.72
    n-decanol 128.82
    triethyl phosphate 158.58
    4-methyl-2-pentanol 264.22
    propionitrile 918.91
    vinylene carbonate 889.96
    1,1,2-trichlorotrifluoroethane 1005.82
    DMS 574.87
    cumene 167.59
    2-octanol 147.28
    2-hexanone 591.1
    octyl acetate 241.71
    limonene 157.5
    1,2-dimethoxyethane 1110.79
    ethyl orthosilicate 152.95
    tributyl phosphate 179.71
    diacetone alcohol 531.75
    N,N-dimethylaniline 336.52
    acrylonitrile 1239.8
    aniline 883.99
    1,3-propanediol 654.08
    bromobenzene 1240.0
    dibromomethane 1616.34
    1,1,2,2-tetrachloroethane 2461.15
    2-methyl-cyclohexyl acetate 271.87
    tetrabutyl urea 241.77
    diisobutyl methanol 128.74
    2-phenylethanol 515.61
    styrene 464.47
    dioctyl adipate 243.93
    dimethyl sulfate 490.31
    ethyl butyrate 355.98
    methyl lactate 374.91
    butyl lactate 322.93
    diethyl carbonate 272.76
    propanediol butyl ether 465.23
    triethyl orthoformate 232.68
    p-tert-butyltoluene 104.9
    methyl 4-tert-butylbenzoate 321.36
    morpholine 1915.13
    tert-butylamine 327.4
    n-dodecanol 97.59
    dimethoxymethane 1317.72
    ethylene carbonate 745.75
    cyrene 341.57
    2-ethoxyethyl acetate 644.85
    2-ethylhexyl acetate 518.52
    1,2,4-trichlorobenzene 936.03
    4-methylpyridine 1902.73
    dibutyl ether 300.16
    2,6-dimethyl-4-heptanol 128.74
    DEF 1278.61
    dimethyl isosorbide 577.59
    tetrachloroethylene 1376.35
    eugenol 381.87
    triacetin 413.1
    span 80 327.76
    1,4-butanediol 240.52
    1,1-dichloroethane 1609.89
    2-methyl-1-pentanol 486.61
    methyl formate 753.88
    2-methyl-1-butanol 671.64
    n-decane 18.54
    butyronitrile 956.58
    3,7-dimethyl-1-octanol 235.94
    1-chlorooctane 145.33
    1-chlorotetradecane 59.61
    n-nonane 15.92
    undecane 14.88
    tert-butylcyclohexane 35.46
    cyclooctane 21.25
    cyclopentanol 564.54
    tetrahydropyran 1362.88
    tert-amyl methyl ether 412.92
    2,5,8-trioxanonane 723.52
    1-hexene 225.7
    2-isopropoxyethanol 453.27
    2,2,2-trifluoroethanol 216.18
    methyl butyrate 665.56

    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
Carrot seed (France) 1 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 0.05%
Celery seed 2 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.93%
Celery seed (Pakistan) 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 6.0%
Celery seed (France) 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.7%
Celery flower 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.9%
Celery seed 1 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.2%
Celery leaf 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 6.2%
Celery root 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.5%
Celery seed (China) 1 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 2.56%
Celery stem 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 11.9%
Lovage root (France) 8016-31-7 Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 0.18%
Parsley absolute (Egypt) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 0.55%
Parsley herb (Egypt) 1 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 0.03%
Snakeroot, Canadian 8016-69-1 Asarum canadense L., fam. Aristolochiaceae 0.23%
Carrot seed (France) 4 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 5.88%
Celery plant 8015-90-5 Apium graveolens L. var. dulce, fam. Apiaceae (Umbelliferae) 2.5%
Celery seed (India) 3 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 2.56%
Lovage seed (France) 8016-31-7 Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 0.02%
Carrot seed (France) 3 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 0.37%
Celery seed (India) 1 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 2.55%
Celery leaf/stem (Libya) 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 22.3%
Parsley leaf (Germany), 1b (smooth leaf) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 0.05%
Parsley leaf (Germany), 1a (curly leaf) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 0.02%
Celery seed (Egypt) 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.38%
Celery seed (India) 4 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 6.3%
Clover, white flower (Austria) Trifolium repens L., fam Liguminosae (Papilionaceae) 1.6%
Clover, red flower (Austria) 85085-25-2 Trifolium pratense L., fam. Leguminosae (Papilionaceae) 1.2%
Celery seed 3a 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.31%
Celery seed 3b 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 27.45%
Celery seed 3c 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 22.1%
Celery seed (China) 3a 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 2.68%
Celery seed (China) 3b 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 5.49%
Lovage root (Lithuania) 8016-31-7 Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 1.48%
Celery seed (India) 5 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.6%
Cnidium officinale (Korea) Cnidium officinale Makino, fam. Apiaceae (Umbelliferae) 21.1%