Benzocyclobutene

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    694-87-1

    Molecular formula
    C8H8

    SMILES
    C1CC2=CC=CC=C21

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Green 44.19%
    Sweet 42.51%
    Earthy 40.51%
    Metallic 37.8%
    Rose 36.2%
    Geranium 35.89%
    Camphoreous 35.81%
    Woody 34.52%
    Dry 34.47%
    Animal 33.49%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.85 (neutral)

    Molecular weight
    104.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    157°C

    Flash point est.
    36.63 ˚C

  • Synonyms

    • Benzocyclobutene
    • Bicyclo[4.2.0]octa-1,3,5-triene
    • 694-87-1
    • Benzocyclobutane
    • Bicyclo(4.2.0)octa-1,3,5-triene
    • MF7U8F3YLB
    • MFCD01321219
    • 1,2-dihydrocyclobutabenzene
    • 1,2-Dihydrobenzocyclobutene
    • Benzocyclobutene, 1,2-dihydro-
    • DTXSID3073927
    • CHEBI:87328
    • BICYCLO(4.2.0)OCTA-2,4,6-TRIENE
    • cyclobutabenzene
    • C8H8
    • Benzocyclobutene, 98%
    • UNII-MF7U8F3YLB
    • DTXCID1046502
    • DTXCID70115736
    • STL452965
    • AKOS004907664
    • CS-W016636
    • DS-4372
    • FB57841
    • Bicyclo(4.2.0)octa1,3,5,7tetraene
    • SY052978
    • bicyclo[4.2.0]octa-1(6),2,4-triene
    • B3863
    • EN300-104400
    • F15000
    • Q420972

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 37.01
    methanol 42.5
    isopropanol 21.51
    water 0.21
    ethyl acetate 137.25
    n-propanol 36.35
    acetone 81.57
    n-butanol 36.79
    acetonitrile 81.02
    DMF 120.93
    toluene 117.42
    isobutanol 24.39
    1,4-dioxane 246.15
    methyl acetate 110.12
    THF 279.36
    2-butanone 97.33
    n-pentanol 37.34
    sec-butanol 26.57
    n-hexane 48.36
    ethylene glycol 9.26
    NMP 199.24
    cyclohexane 55.95
    DMSO 94.69
    n-butyl acetate 159.55
    n-octanol 30.71
    chloroform 435.19
    n-propyl acetate 105.66
    acetic acid 63.59
    dichloromethane 423.15
    cyclohexanone 174.82
    propylene glycol 10.0
    isopropyl acetate 88.92
    DMAc 117.29
    2-ethoxyethanol 55.1
    isopentanol 34.61
    n-heptane 52.38
    ethyl formate 73.24
    1,2-dichloroethane 273.26
    n-hexanol 60.36
    2-methoxyethanol 65.54
    isobutyl acetate 78.65
    tetrachloromethane 111.24
    n-pentyl acetate 77.33
    transcutol 308.62
    n-heptanol 32.08
    ethylbenzene 73.01
    MIBK 72.93
    2-propoxyethanol 88.89
    tert-butanol 30.56
    MTBE 64.85
    2-butoxyethanol 57.4
    propionic acid 55.14
    o-xylene 79.52
    formic acid 21.25
    diethyl ether 132.11
    m-xylene 81.43
    p-xylene 83.94
    chlorobenzene 158.43
    dimethyl carbonate 57.76
    n-octane 19.69
    formamide 43.89
    cyclopentanone 230.73
    2-pentanone 92.91
    anisole 125.21
    cyclopentyl methyl ether 154.67
    gamma-butyrolactone 247.59
    1-methoxy-2-propanol 51.59
    pyridine 224.22
    3-pentanone 100.33
    furfural 221.77
    n-dodecane 12.73
    diethylene glycol 51.14
    diisopropyl ether 56.88
    tert-amyl alcohol 33.64
    acetylacetone 131.75
    n-hexadecane 14.65
    acetophenone 109.87
    methyl propionate 97.11
    isopentyl acetate 128.61
    trichloroethylene 438.9
    n-nonanol 32.77
    cyclohexanol 47.43
    benzyl alcohol 57.33
    2-ethylhexanol 57.98
    isooctanol 30.94
    dipropyl ether 156.19
    1,2-dichlorobenzene 169.23
    ethyl lactate 36.82
    propylene carbonate 147.17
    n-methylformamide 59.53
    2-pentanol 29.16
    n-pentane 30.73
    1-propoxy-2-propanol 77.38
    1-methoxy-2-propyl acetate 135.92
    2-(2-methoxypropoxy) propanol 81.82
    mesitylene 62.6
    ε-caprolactone 159.39
    p-cymene 60.88
    epichlorohydrin 258.76
    1,1,1-trichloroethane 237.94
    2-aminoethanol 18.91
    morpholine-4-carbaldehyde 197.97
    sulfolane 233.54
    2,2,4-trimethylpentane 17.49
    2-methyltetrahydrofuran 183.88
    n-hexyl acetate 86.01
    isooctane 15.9
    2-(2-butoxyethoxy)ethanol 96.6
    sec-butyl acetate 80.98
    tert-butyl acetate 105.12
    decalin 40.9
    glycerin 18.46
    diglyme 214.46
    acrylic acid 56.37
    isopropyl myristate 56.7
    n-butyric acid 81.19
    acetyl acetate 114.9
    di(2-ethylhexyl) phthalate 45.65
    ethyl propionate 101.98
    nitromethane 130.31
    1,2-diethoxyethane 199.53
    benzonitrile 104.89
    trioctyl phosphate 30.52
    1-bromopropane 159.3
    gamma-valerolactone 240.82
    n-decanol 26.98
    triethyl phosphate 73.22
    4-methyl-2-pentanol 24.96
    propionitrile 79.58
    vinylene carbonate 150.46
    1,1,2-trichlorotrifluoroethane 135.36
    DMS 106.6
    cumene 57.0
    2-octanol 22.85
    2-hexanone 94.32
    octyl acetate 56.62
    limonene 86.31
    1,2-dimethoxyethane 162.78
    ethyl orthosilicate 74.49
    tributyl phosphate 45.54
    diacetone alcohol 69.95
    N,N-dimethylaniline 89.43
    acrylonitrile 96.4
    aniline 80.68
    1,3-propanediol 26.58
    bromobenzene 201.95
    dibromomethane 283.33
    1,1,2,2-tetrachloroethane 309.0
    2-methyl-cyclohexyl acetate 107.49
    tetrabutyl urea 55.58
    diisobutyl methanol 46.78
    2-phenylethanol 69.4
    styrene 90.06
    dioctyl adipate 76.25
    dimethyl sulfate 88.72
    ethyl butyrate 145.39
    methyl lactate 35.49
    butyl lactate 43.67
    diethyl carbonate 102.38
    propanediol butyl ether 33.18
    triethyl orthoformate 107.56
    p-tert-butyltoluene 57.69
    methyl 4-tert-butylbenzoate 87.28
    morpholine 174.19
    tert-butylamine 30.57
    n-dodecanol 23.47
    dimethoxymethane 114.15
    ethylene carbonate 122.66
    cyrene 74.49
    2-ethoxyethyl acetate 113.91
    2-ethylhexyl acetate 124.86
    1,2,4-trichlorobenzene 179.05
    4-methylpyridine 165.46
    dibutyl ether 97.74
    2,6-dimethyl-4-heptanol 46.78
    DEF 120.75
    dimethyl isosorbide 183.96
    tetrachloroethylene 243.17
    eugenol 74.48
    triacetin 103.26
    span 80 64.6
    1,4-butanediol 13.4
    1,1-dichloroethane 188.11
    2-methyl-1-pentanol 38.21
    methyl formate 54.3
    2-methyl-1-butanol 32.29
    n-decane 20.12
    butyronitrile 74.71
    3,7-dimethyl-1-octanol 42.1
    1-chlorooctane 52.98
    1-chlorotetradecane 27.34
    n-nonane 20.74
    undecane 15.33
    tert-butylcyclohexane 35.99
    cyclooctane 33.93
    cyclopentanol 49.74
    tetrahydropyran 171.41
    tert-amyl methyl ether 63.94
    2,5,8-trioxanonane 166.1
    1-hexene 82.34
    2-isopropoxyethanol 49.43
    2,2,2-trifluoroethanol 33.71
    methyl butyrate 115.41

    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
Clerodendrum fragrans flower (China) Clerodendrum fragrans Vent., fam. Verbenaceae 0.3%