Isopimpinellin

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    482-27-9

    Molecular formula
    C13H10O5

    SMILES
    COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 2227.0

  • Odor profile

    Sweet 54.31%
    Fruity 47.32%
    Vanilla 36.07%
    Caramellic 35.98%
    Burnt 34.11%
    Powdery 30.9%
    Phenolic 30.23%
    Creamy 28.59%
    Berry 27.54%
    Nutty 27.31%

    Scent© AI

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    5.8 (weak acid)

    Molecular weight
    246.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    423°C

    Melting point expt.

    • 151 °C

    Flash point est.
    199.27 ˚C

  • Synonyms

    • Isopimpinellin
    • 482-27-9
    • 5,8-Dimethoxypsoralen
    • 5,8-Dimethoxypsoralene
    • 4,9-dimethoxyfuro[3,2-g]chromen-7-one
    • 4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one
    • 5,8-Dimethoxy-6,7-furanocoumarin
    • 4,9-Dimethoxy-furo[3,2-g]chromen-7-one
    • 7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-dimethoxy-
    • CCRIS 4347
    • NSC 217988
    • NSC 401288
    • UNII-20GCF755G6
    • ISO-PIMPINELLIN
    • CHEBI:28853
    • 4,9-Dimethoxy-7H-furo(3,2-G) (1)benzopyran-7-one
    • 20GCF755G6
    • 8-METHOXYBERGAPTEN
    • NSC401288
    • 5-METHOXYXANTHOTOXIN
    • NSC-217988
    • NSC-401288
    • HSDB 8477
    • DTXSID30197457
    • 4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one
    • MFCD00017407
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy-
    • Isopimpinellin (4,9-Dimethoxypsoralen)
    • Isopimpinellin - Angelica archangelica (angelica)
    • 7H-Furo[3, 4,9-dimethoxy-
    • 4,9-dimethoxy-7H-furo(3,2-g)chromen-7-one
    • 4,9-Dimethoxy-7H-furo(3,2-g)(1)benzopyran-7-one
    • Dimethylpsoralen
    • Isopimpinellin?
    • Spectrum_000624
    • SpecPlus_000154
    • 5, 8-Dimethoxypsoralene
    • Spectrum2_000308
    • Spectrum3_001232
    • Spectrum4_001442
    • Spectrum5_000023
    • Isopimpinellin (Standard)
    • Oprea1_132007
    • Oprea1_593894
    • BSPBio_002704
    • KBioGR_001923
    • KBioSS_001104
    • SPECTRUM300012
    • MLS000876836
    • DivK1c_006250
    • SCHEMBL498907
    • SPBio_000276
    • CHEMBL140796
    • MEGxp0_000706
    • ACon1_002361
    • DFMAXQKDIGCMTL-UHFFFAOYSA-
    • HY-N0769R
    • KBio1_001194
    • KBio2_001104
    • KBio2_003672
    • KBio2_006240
    • KBio3_002204
    • DTXCID40119948
    • DFMAXQKDIGCMTL-UHFFFAOYSA-N
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy- (8CI)
    • GLXC-14378
    • HMS2270M12
    • Isopimpinellin, analytical standard
    • HY-N0769
    • BDBM50361386
    • CCG-38585
    • NSC217988
    • s9291
    • STK368476
    • AKOS000278000
    • FI15198
    • SDCCGMLS-0066520.P001
    • NCGC00095569-01
    • NCGC00095569-02
    • NCGC00095569-03
    • AC-34959
    • BS-16832
    • NCI60_003765
    • SMR000440593
    • 4,9-Dimethoxy-7-oxofuro[3,2-g]chromene
    • 1ST167825
    • 4,9-Dimethoxyfuro[3,2-g]benzopyran-7-one
    • DB-051533
    • CS-0009794
    • I0861
    • NS00094672
    • 5,9-dimethoxy-2H-furo[3,2-g]chromen-2-one
    • C02162
    • 4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one #
    • AG-667/03555034
    • SR-01000778471
    • Q6086206
    • SR-01000778471-2
    • BRD-K72253829-001-02-8
    • BRD-K72253829-001-03-6
    • BRD-K72253829-001-07-7
    • 4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI
    • 5,8-Dimethoxypsoralen; 4,9-dimethoxyfuro[3,2-g]chromen-7-one
    • InChI=1/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.7
    methanol 7.71
    isopropanol 4.03
    water 0.22
    ethyl acetate 30.15
    n-propanol 4.72
    acetone 32.9
    n-butanol 4.67
    acetonitrile 22.64
    DMF 81.65
    toluene 10.99
    isobutanol 4.82
    1,4-dioxane 36.59
    methyl acetate 36.06
    THF 60.51
    2-butanone 25.23
    n-pentanol 5.33
    sec-butanol 4.78
    n-hexane 0.72
    ethylene glycol 9.27
    NMP 122.45
    cyclohexane 1.87
    DMSO 81.65
    n-butyl acetate 27.05
    n-octanol 7.1
    chloroform 47.92
    n-propyl acetate 25.67
    acetic acid 25.59
    dichloromethane 74.08
    cyclohexanone 51.86
    propylene glycol 3.04
    isopropyl acetate 21.05
    DMAc 90.98
    2-ethoxyethanol 20.35
    isopentanol 6.38
    n-heptane 1.49
    ethyl formate 22.06
    1,2-dichloroethane 54.96
    n-hexanol 8.71
    2-methoxyethanol 31.15
    isobutyl acetate 17.53
    tetrachloromethane 10.72
    n-pentyl acetate 21.01
    transcutol 32.53
    n-heptanol 7.46
    ethylbenzene 10.12
    MIBK 16.54
    2-propoxyethanol 28.71
    tert-butanol 7.16
    MTBE 9.02
    2-butoxyethanol 19.38
    propionic acid 17.05
    o-xylene 12.65
    formic acid 19.49
    diethyl ether 11.27
    m-xylene 10.41
    p-xylene 14.45
    chlorobenzene 25.18
    dimethyl carbonate 40.07
    n-octane 0.87
    formamide 38.34
    cyclopentanone 71.02
    2-pentanone 20.04
    anisole 21.76
    cyclopentyl methyl ether 26.57
    gamma-butyrolactone 100.21
    1-methoxy-2-propanol 18.45
    pyridine 44.11
    3-pentanone 24.41
    furfural 94.49
    n-dodecane 0.98
    diethylene glycol 34.96
    diisopropyl ether 5.11
    tert-amyl alcohol 8.09
    acetylacetone 43.57
    n-hexadecane 1.15
    acetophenone 34.05
    methyl propionate 33.64
    isopentyl acetate 25.07
    trichloroethylene 97.83
    n-nonanol 7.47
    cyclohexanol 11.33
    benzyl alcohol 21.17
    2-ethylhexanol 9.96
    isooctanol 7.45
    dipropyl ether 10.68
    1,2-dichlorobenzene 31.93
    ethyl lactate 19.58
    propylene carbonate 53.1
    n-methylformamide 35.27
    2-pentanol 4.39
    n-pentane 0.69
    1-propoxy-2-propanol 19.7
    1-methoxy-2-propyl acetate 34.48
    2-(2-methoxypropoxy) propanol 22.42
    mesitylene 7.45
    ε-caprolactone 51.0
    p-cymene 11.34
    epichlorohydrin 86.2
    1,1,1-trichloroethane 32.3
    2-aminoethanol 7.43
    morpholine-4-carbaldehyde 91.53
    sulfolane 119.87
    2,2,4-trimethylpentane 0.99
    2-methyltetrahydrofuran 33.11
    n-hexyl acetate 20.92
    isooctane 0.58
    2-(2-butoxyethoxy)ethanol 20.85
    sec-butyl acetate 17.78
    tert-butyl acetate 22.78
    decalin 2.05
    glycerin 13.72
    diglyme 49.97
    acrylic acid 26.08
    isopropyl myristate 10.05
    n-butyric acid 17.04
    acetyl acetate 29.88
    di(2-ethylhexyl) phthalate 14.58
    ethyl propionate 25.78
    nitromethane 72.25
    1,2-diethoxyethane 17.59
    benzonitrile 31.32
    trioctyl phosphate 10.68
    1-bromopropane 15.55
    gamma-valerolactone 85.55
    n-decanol 6.04
    triethyl phosphate 21.51
    4-methyl-2-pentanol 4.68
    propionitrile 17.0
    vinylene carbonate 57.75
    1,1,2-trichlorotrifluoroethane 65.77
    DMS 38.58
    cumene 8.53
    2-octanol 5.74
    2-hexanone 20.02
    octyl acetate 13.2
    limonene 13.18
    1,2-dimethoxyethane 43.21
    ethyl orthosilicate 18.06
    tributyl phosphate 12.82
    diacetone alcohol 23.39
    N,N-dimethylaniline 19.97
    acrylonitrile 31.87
    aniline 18.83
    1,3-propanediol 9.67
    bromobenzene 25.58
    dibromomethane 38.59
    1,1,2,2-tetrachloroethane 60.78
    2-methyl-cyclohexyl acetate 24.6
    tetrabutyl urea 16.98
    diisobutyl methanol 6.83
    2-phenylethanol 23.0
    styrene 11.1
    dioctyl adipate 16.09
    dimethyl sulfate 78.34
    ethyl butyrate 23.71
    methyl lactate 25.82
    butyl lactate 16.63
    diethyl carbonate 22.08
    propanediol butyl ether 12.76
    triethyl orthoformate 19.62
    p-tert-butyltoluene 9.45
    methyl 4-tert-butylbenzoate 30.22
    morpholine 33.49
    tert-butylamine 4.5
    n-dodecanol 4.94
    dimethoxymethane 44.64
    ethylene carbonate 44.55
    cyrene 37.14
    2-ethoxyethyl acetate 30.54
    2-ethylhexyl acetate 23.55
    1,2,4-trichlorobenzene 38.83
    4-methylpyridine 36.59
    dibutyl ether 8.24
    2,6-dimethyl-4-heptanol 6.83
    DEF 39.47
    dimethyl isosorbide 48.33
    tetrachloroethylene 53.72
    eugenol 29.34
    triacetin 29.01
    span 80 15.39
    1,4-butanediol 6.19
    1,1-dichloroethane 27.24
    2-methyl-1-pentanol 7.4
    methyl formate 42.7
    2-methyl-1-butanol 6.33
    n-decane 1.47
    butyronitrile 12.6
    3,7-dimethyl-1-octanol 7.47
    1-chlorooctane 6.56
    1-chlorotetradecane 3.27
    n-nonane 1.23
    undecane 1.18
    tert-butylcyclohexane 1.53
    cyclooctane 0.94
    cyclopentanol 13.47
    tetrahydropyran 21.07
    tert-amyl methyl ether 11.0
    2,5,8-trioxanonane 35.73
    1-hexene 3.14
    2-isopropoxyethanol 16.95
    2,2,2-trifluoroethanol 28.51
    methyl butyrate 29.84

    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
Parsley leaf (Germany), 1b (smooth leaf) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 0.2%
Parsley leaf (Germany), 1a (curly leaf) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 0.5%