Phenanthrene

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  • Identifiers

    CAS number
    85-01-8

    Molecular formula
    C14H10

    SMILES
    C1=CC=C2C(=C1)C=CC3=CC=CC=C32

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Pungent 53.91%
    Geranium 48.68%
    Floral 47.98%
    Metallic 43.47%
    Rose 43.0%
    Camphoreous 38.31%
    Green 33.24%
    Earthy 33.02%
    Animal 29.76%
    Musty 28.25%

    Scent© AI

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    6.97 (neutral)

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 212 °F (NTP, 1992)
    • 99 °C
    • 212 °F

    Boiling point

    • 642 °F at 760 mmHg (NTP, 1992)
    • 338.4 °C
    • 642 °F

    Flash point est.
    155.74 ˚C

    Flash point expt.

    • 340 °F (NTP, 1992)
    • 171 °C
    • 171 °C (340 °F) open cup
    • 340 °F

    Solubility expt.

    • less than 1 mg/mL at 79 °F (NTP, 1992)
    • In water, 1.10 mg/L at 25 deg (average of 14 measured values)
    • In water, 1.15 mg/L at 25 °C
    • In water, 1.6 mg/L at 15 °C; 0.42 mg/L at 8.5 °C; 0.82 mg/L at 21 °C; 1.3 mg/L at 30 °C; In seawater: 0.6 mg/L at 22 °C
    • Soluble in organic solvents, especially in aromatic hydrocarbons. One gram dissolves in 60 mL cold, 10 mL boiling 95% alcohol, 25 mL absolute alcohol, 2.4 mL toluene or carbon tetrachloride, 2 mL benzene, 1 mL carbon disulfide, 3.3 mL anhydr ether. Soluble in glacial acetic acid.
    • Soluble in ethanol, diethyl ether, acetone, benzene, and carbon disulfide.

  • Synonyms

    • PHENANTHRENE
    • 85-01-8
    • Phenanthren
    • Phenanthracene
    • Phenanthrin
    • Ravatite
    • Phenantrin
    • Phenanthrene, pure
    • CCRIS 1233
    • HSDB 2166
    • EINECS 201-581-5
    • UNII-448J8E5BST
    • NSC 26256
    • NSC-26256
    • 448J8E5BST
    • DTXSID6024254
    • CHEBI:28851
    • AI3-00790
    • (3)HELICENE
    • MFCD00001168
    • CHEMBL46730
    • DTXCID904254
    • NSC26256
    • Phenanthrene 10 microg/mL in Cyclohexane
    • Phenanthrene 200 microg/mL in Isooctane
    • Phenanthrene 10 microg/mL in Acetonitrile
    • Phenanthrene 100 microg/mL in Acetonitrile
    • PHENANTHRENE (IARC)
    • PHENANTHRENE [IARC]
    • Phenanthren [German]
    • CAS-85-01-8
    • PEY
    • 9-Phenanthrene
    • phenanthrene-ring
    • Phenanthrene, 98%
    • Coal tar pitch volatiles: phenanthrene
    • Phenanthrene (Standard)
    • Phenanthrene Zone Refined
    • PHENANTHRENE [MI]
    • 9,10-Dehydrophenanthrene
    • bmse000560
    • PHENANTHRENE [HSDB]
    • MLS002454437
    • WLN: L B666J
    • HY-B1727R
    • HMS2268O22
    • HY-B1727
    • MAC77068
    • Tox21_201638
    • Tox21_300573
    • BDBM50159266
    • STL453632
    • AKOS008967330
    • Phenanthrene (purified by sublimation)
    • Phenanthrene, zone-refined, >=99.5%
    • NCGC00091177-01
    • NCGC00091177-02
    • NCGC00091177-03
    • NCGC00091177-04
    • NCGC00254398-01
    • NCGC00259187-01
    • Phenanthrene, sublimed grade, >=99.5%
    • AC-11346
    • AS-12847
    • SMR000112025
    • DB-043112
    • CS-0013733
    • NS00009484
    • P0079
    • P0331
    • P1310
    • P2877
    • EN300-18073
    • Phenanthrene Zone Refined (number of passes:30)
    • A841054
    • Q422037
    • Z57139327
    • Phenanthrene, certified reference material, TraceCERT(R)
    • Phenanthrene, purum, for fluorescence, >=97.0% (HPLC)
    • Phenanthrene, analytical standard, for environmental analysis
    • InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10
    • 201-581-5

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.98
    methanol 5.62
    isopropanol 9.25
    water 0.01
    ethyl acetate 148.12
    n-propanol 15.66
    acetone 148.45
    n-butanol 12.59
    acetonitrile 27.68
    DMF 225.56
    toluene 284.61
    isobutanol 9.74
    1,4-dioxane 320.35
    methyl acetate 127.62
    THF 588.36
    2-butanone 138.93
    n-pentanol 13.57
    sec-butanol 10.35
    n-hexane 31.71
    ethylene glycol 1.77
    NMP 342.12
    cyclohexane 41.21
    DMSO 100.8
    n-butyl acetate 188.91
    n-octanol 25.29
    chloroform 210.33
    n-propyl acetate 148.62
    acetic acid 19.77
    dichloromethane 386.89
    cyclohexanone 346.26
    propylene glycol 2.39
    isopropyl acetate 116.29
    DMAc 177.28
    2-ethoxyethanol 23.3
    isopentanol 11.62
    n-heptane 36.23
    ethyl formate 72.19
    1,2-dichloroethane 377.44
    n-hexanol 27.07
    2-methoxyethanol 29.46
    isobutyl acetate 127.91
    tetrachloromethane 62.08
    n-pentyl acetate 116.93
    transcutol 118.52
    n-heptanol 20.22
    ethylbenzene 183.36
    MIBK 86.24
    2-propoxyethanol 38.56
    tert-butanol 13.28
    MTBE 40.42
    2-butoxyethanol 30.52
    propionic acid 24.9
    o-xylene 133.02
    formic acid 2.03
    diethyl ether 100.91
    m-xylene 141.17
    p-xylene 189.12
    chlorobenzene 155.23
    dimethyl carbonate 114.37
    n-octane 26.6
    formamide 10.05
    cyclopentanone 531.05
    2-pentanone 135.65
    anisole 212.67
    cyclopentyl methyl ether 234.48
    gamma-butyrolactone 494.04
    1-methoxy-2-propanol 25.26
    pyridine 367.27
    3-pentanone 158.5
    furfural 268.88
    n-dodecane 16.27
    diethylene glycol 15.91
    diisopropyl ether 52.68
    tert-amyl alcohol 13.36
    acetylacetone 225.92
    n-hexadecane 20.13
    acetophenone 195.88
    methyl propionate 132.21
    isopentyl acetate 164.5
    trichloroethylene 569.93
    n-nonanol 27.35
    cyclohexanol 25.15
    benzyl alcohol 51.29
    2-ethylhexanol 38.98
    isooctanol 20.8
    dipropyl ether 156.71
    1,2-dichlorobenzene 175.5
    ethyl lactate 32.4
    propylene carbonate 241.71
    n-methylformamide 47.86
    2-pentanol 11.06
    n-pentane 10.91
    1-propoxy-2-propanol 38.97
    1-methoxy-2-propyl acetate 154.94
    2-(2-methoxypropoxy) propanol 45.75
    mesitylene 94.9
    ε-caprolactone 277.85
    p-cymene 88.22
    epichlorohydrin 448.27
    1,1,1-trichloroethane 241.84
    2-aminoethanol 4.28
    morpholine-4-carbaldehyde 257.94
    sulfolane 397.83
    2,2,4-trimethylpentane 8.3
    2-methyltetrahydrofuran 284.11
    n-hexyl acetate 140.55
    isooctane 8.2
    2-(2-butoxyethoxy)ethanol 51.57
    sec-butyl acetate 112.87
    tert-butyl acetate 132.68
    decalin 48.81
    glycerin 3.92
    diglyme 177.5
    acrylic acid 22.87
    isopropyl myristate 76.25
    n-butyric acid 43.06
    acetyl acetate 130.39
    di(2-ethylhexyl) phthalate 42.59
    ethyl propionate 156.52
    nitromethane 82.7
    1,2-diethoxyethane 174.93
    benzonitrile 97.66
    trioctyl phosphate 33.35
    1-bromopropane 141.17
    gamma-valerolactone 407.15
    n-decanol 23.26
    triethyl phosphate 82.68
    4-methyl-2-pentanol 10.58
    propionitrile 40.19
    vinylene carbonate 208.67
    1,1,2-trichlorotrifluoroethane 88.43
    DMS 192.06
    cumene 107.15
    2-octanol 20.01
    2-hexanone 140.94
    octyl acetate 75.78
    limonene 105.77
    1,2-dimethoxyethane 172.41
    ethyl orthosilicate 75.37
    tributyl phosphate 46.93
    diacetone alcohol 60.66
    N,N-dimethylaniline 159.68
    acrylonitrile 55.23
    aniline 69.75
    1,3-propanediol 8.18
    bromobenzene 241.15
    dibromomethane 234.22
    1,1,2,2-tetrachloroethane 322.5
    2-methyl-cyclohexyl acetate 137.31
    tetrabutyl urea 78.41
    diisobutyl methanol 36.29
    2-phenylethanol 66.64
    styrene 199.88
    dioctyl adipate 93.51
    dimethyl sulfate 166.76
    ethyl butyrate 187.55
    methyl lactate 29.44
    butyl lactate 40.98
    diethyl carbonate 123.23
    propanediol butyl ether 18.5
    triethyl orthoformate 115.28
    p-tert-butyltoluene 80.78
    methyl 4-tert-butylbenzoate 115.22
    morpholine 203.8
    tert-butylamine 11.07
    n-dodecanol 21.19
    dimethoxymethane 170.99
    ethylene carbonate 173.24
    cyrene 68.84
    2-ethoxyethyl acetate 143.92
    2-ethylhexyl acetate 171.84
    1,2,4-trichlorobenzene 186.07
    4-methylpyridine 281.0
    dibutyl ether 127.52
    2,6-dimethyl-4-heptanol 36.29
    DEF 177.54
    dimethyl isosorbide 187.06
    tetrachloroethylene 253.98
    eugenol 71.78
    triacetin 125.75
    span 80 39.25
    1,4-butanediol 4.12
    1,1-dichloroethane 148.9
    2-methyl-1-pentanol 15.21
    methyl formate 61.88
    2-methyl-1-butanol 11.19
    n-decane 27.8
    butyronitrile 42.53
    3,7-dimethyl-1-octanol 28.97
    1-chlorooctane 74.86
    1-chlorotetradecane 33.32
    n-nonane 28.4
    undecane 20.71
    tert-butylcyclohexane 37.01
    cyclooctane 33.05
    cyclopentanol 38.57
    tetrahydropyran 257.43
    tert-amyl methyl ether 46.58
    2,5,8-trioxanonane 109.41
    1-hexene 70.14
    2-isopropoxyethanol 24.68
    2,2,2-trifluoroethanol 11.4
    methyl butyrate 184.45

    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