Thiophene

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    110-02-1

    Molecular formula
    C4H4S

    SMILES
    C1=CSC=C1

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1832.0

  • Odor profile

    Sulfurous 82.5%
    Pungent 61.57%
    Alliaceous 61.15%
    Garlic 58.98%
    Burnt 56.6%
    Onion 46.11%
    Meaty 42.36%
    Coffee 40.82%
    Roasted 40.02%
    Savory 35.32%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    5.2 (weak acid)

    Molecular weight
    84.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -36.8 °F (NTP, 1992)
    • -39.4 °C
    • -38.3 °C
    • -38 °C

    Boiling point

    • 183.9 °F at 760 mmHg (NTP, 1992)
    • 84.0 °C @ 760 MM HG
    • 84.00 °C. @ 760.00 mm Hg
    • 84 °C

    Flash point est.
    -7.37 ˚C

    Flash point expt.

    • 30 °F (NTP, 1992)
    • 30 °F (-1 °C) (CLOSED CUP)
    • -1 °C

    Solubility expt.

    • less than 1 mg/mL at 75 °F (NTP, 1992)
    • MISCIBLE IN ETHANOL, ETHER, ACETONE, AND BENZENE.
    • SOL IN ALL PROPORTIONS IN ORDINARY ORG SOLVENTS, CARBON TETRACHLORIDE, DIOXANE, PYRIMIDINE, TOLUENE
    • water solubility = 3,020 mg/l @ 25 °C
    • 3.01 mg/mL at 25 °C
    • Solubility in water: none

  • Synonyms

    • THIOPHENE
    • 110-02-1
    • Thiofuran
    • Thiole
    • Thiophen
    • Thiacyclopentadiene
    • Thiotetrole
    • Thiofurfuran
    • Divinylene sulfide
    • Thiaphene
    • Thiofuram
    • Furan, thio-
    • Huile HSO
    • Thiofen
    • Huile H50
    • CP 34
    • USAF EK-1860
    • CCRIS 2935
    • HSDB 130
    • NSC 405073
    • 25233-34-5
    • UNII-SMB37IQ40B
    • EINECS 203-729-4
    • SMB37IQ40B
    • BRN 0103222
    • DTXSID8026145
    • CHEBI:30856
    • AI3-15417
    • MFCD00005413
    • NSC-405073
    • Hopkin's lactic acid reagent
    • DTXCID006145
    • EC 203-729-4
    • 51325-05-4
    • Thiofen [Czech]
    • Thiophenes
    • UN2414
    • monothiophene
    • C4H4S
    • thio-furan
    • thiophene-
    • 2-Thiophene
    • Divinylene sulphide
    • Thiophene, Reagent
    • MFCD26958734
    • Thiophene [UN2414] [Flammable liquid]
    • Thiophene, >=99%
    • THIOPHENE [MI]
    • HUILE HS0
    • THIOPHENE [HSDB]
    • WLN: T5SJ
    • THIOPHENE [WHO-DD]
    • Thiophene, analytical standard
    • CHEMBL278958
    • CP34
    • Tox21_200002
    • NSC405073
    • AKOS000120157
    • UN 2414
    • NCGC00091806-01
    • NCGC00091806-02
    • NCGC00257556-01
    • CAS-110-02-1
    • Thiophene [UN2414] [Flammable liquid]
    • DB-038045
    • NS00009124
    • T0223
    • EN300-19105
    • A802127
    • A802128
    • InChI=1/C4H4S/c1-2-4-5-3-1/h1-4
    • Q305364
    • F0001-0214
    • 107760-19-0
    • 203-729-4

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 254.77
    methanol 180.16
    isopropanol 193.84
    water 1.03
    ethyl acetate 228.11
    n-propanol 220.17
    acetone 376.67
    n-butanol 206.75
    acetonitrile 192.85
    DMF 305.0
    toluene 216.4
    isobutanol 158.37
    1,4-dioxane 445.59
    methyl acetate 209.37
    THF 695.73
    2-butanone 310.32
    n-pentanol 165.14
    sec-butanol 193.2
    n-hexane 92.62
    ethylene glycol 82.74
    NMP 328.66
    cyclohexane 158.9
    DMSO 378.32
    n-butyl acetate 234.1
    n-octanol 138.89
    chloroform 440.68
    n-propyl acetate 161.89
    acetic acid 222.02
    dichloromethane 335.01
    cyclohexanone 368.82
    propylene glycol 124.12
    isopropyl acetate 134.98
    DMAc 270.0
    2-ethoxyethanol 229.31
    isopentanol 156.37
    n-heptane 160.16
    ethyl formate 104.28
    1,2-dichloroethane 244.64
    n-hexanol 253.26
    2-methoxyethanol 302.69
    isobutyl acetate 118.99
    tetrachloromethane 100.06
    n-pentyl acetate 130.38
    transcutol 746.89
    n-heptanol 130.46
    ethylbenzene 101.89
    MIBK 157.12
    2-propoxyethanol 336.39
    tert-butanol 212.14
    MTBE 205.07
    2-butoxyethanol 205.09
    propionic acid 170.87
    o-xylene 131.77
    formic acid 54.46
    diethyl ether 309.88
    m-xylene 135.83
    p-xylene 111.89
    chlorobenzene 182.28
    dimethyl carbonate 92.08
    n-octane 43.72
    formamide 83.34
    cyclopentanone 466.8
    2-pentanone 268.2
    anisole 198.73
    cyclopentyl methyl ether 361.67
    gamma-butyrolactone 356.61
    1-methoxy-2-propanol 280.3
    pyridine 375.65
    3-pentanone 227.67
    furfural 272.15
    n-dodecane 31.92
    diethylene glycol 242.17
    diisopropyl ether 114.19
    tert-amyl alcohol 176.64
    acetylacetone 246.71
    n-hexadecane 34.71
    acetophenone 159.78
    methyl propionate 198.45
    isopentyl acetate 175.24
    trichloroethylene 404.07
    n-nonanol 122.88
    cyclohexanol 220.37
    benzyl alcohol 139.51
    2-ethylhexanol 179.91
    isooctanol 101.13
    dipropyl ether 324.4
    1,2-dichlorobenzene 142.77
    ethyl lactate 87.33
    propylene carbonate 181.84
    n-methylformamide 134.77
    2-pentanol 175.41
    n-pentane 106.28
    1-propoxy-2-propanol 321.66
    1-methoxy-2-propyl acetate 213.91
    2-(2-methoxypropoxy) propanol 203.02
    mesitylene 88.98
    ε-caprolactone 266.84
    p-cymene 96.23
    epichlorohydrin 366.03
    1,1,1-trichloroethane 244.13
    2-aminoethanol 140.14
    morpholine-4-carbaldehyde 348.16
    sulfolane 346.03
    2,2,4-trimethylpentane 43.37
    2-methyltetrahydrofuran 443.68
    n-hexyl acetate 178.55
    isooctane 40.52
    2-(2-butoxyethoxy)ethanol 284.69
    sec-butyl acetate 118.12
    tert-butyl acetate 153.79
    decalin 55.83
    glycerin 147.86
    diglyme 460.14
    acrylic acid 155.47
    isopropyl myristate 94.1
    n-butyric acid 198.82
    acetyl acetate 142.74
    di(2-ethylhexyl) phthalate 77.2
    ethyl propionate 145.33
    nitromethane 229.84
    1,2-diethoxyethane 308.32
    benzonitrile 144.24
    trioctyl phosphate 59.63
    1-bromopropane 225.28
    gamma-valerolactone 418.3
    n-decanol 95.42
    triethyl phosphate 77.11
    4-methyl-2-pentanol 101.99
    propionitrile 170.06
    vinylene carbonate 154.13
    1,1,2-trichlorotrifluoroethane 266.53
    DMS 123.3
    cumene 71.35
    2-octanol 89.07
    2-hexanone 194.78
    octyl acetate 115.29
    limonene 153.33
    1,2-dimethoxyethane 310.1
    ethyl orthosilicate 81.78
    tributyl phosphate 66.64
    diacetone alcohol 195.28
    N,N-dimethylaniline 138.49
    acrylonitrile 175.2
    aniline 201.21
    1,3-propanediol 166.4
    bromobenzene 193.69
    dibromomethane 286.92
    1,1,2,2-tetrachloroethane 333.62
    2-methyl-cyclohexyl acetate 140.3
    tetrabutyl urea 101.43
    diisobutyl methanol 110.46
    2-phenylethanol 164.33
    styrene 139.36
    dioctyl adipate 122.69
    dimethyl sulfate 119.0
    ethyl butyrate 182.14
    methyl lactate 113.84
    butyl lactate 106.78
    diethyl carbonate 105.27
    propanediol butyl ether 195.17
    triethyl orthoformate 138.65
    p-tert-butyltoluene 95.74
    methyl 4-tert-butylbenzoate 148.49
    morpholine 469.61
    tert-butylamine 163.19
    n-dodecanol 83.46
    dimethoxymethane 238.4
    ethylene carbonate 134.28
    cyrene 160.6
    2-ethoxyethyl acetate 181.98
    2-ethylhexyl acetate 156.33
    1,2,4-trichlorobenzene 182.8
    4-methylpyridine 272.3
    dibutyl ether 197.82
    2,6-dimethyl-4-heptanol 110.46
    DEF 233.58
    dimethyl isosorbide 254.85
    tetrachloroethylene 230.27
    eugenol 145.29
    triacetin 172.62
    span 80 202.0
    1,4-butanediol 86.11
    1,1-dichloroethane 254.64
    2-methyl-1-pentanol 132.5
    methyl formate 101.09
    2-methyl-1-butanol 156.17
    n-decane 48.44
    butyronitrile 171.35
    3,7-dimethyl-1-octanol 132.77
    1-chlorooctane 106.64
    1-chlorotetradecane 55.11
    n-nonane 52.77
    undecane 37.39
    tert-butylcyclohexane 49.44
    cyclooctane 70.86
    cyclopentanol 243.23
    tetrahydropyran 482.75
    tert-amyl methyl ether 182.63
    2,5,8-trioxanonane 332.12
    1-hexene 167.41
    2-isopropoxyethanol 183.35
    2,2,2-trifluoroethanol 76.37
    methyl butyrate 160.69

    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
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.63%