Phenylheptatriyne

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  • Identifiers

    CAS number
    4300-27-0

    Molecular formula
    C13H8

    SMILES
    CC#CC#CC#CC1=CC=CC=C1

  • Odor profile

    Sweet 70.85%
    Spicy 41.34%
    Floral 29.87%
    Cinnamon 26.13%
    Anisic 26.09%
    Powdery 24.27%
    Metallic 22.04%
    Warm 21.9%
    Balsamic 21.72%
    Bitter 19.3%

    Scent© AI

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    3.92 (weak acid)

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    402°C

    Flash point est.
    147.68 ˚C

  • Synonyms

    • Phenylheptatriyne
    • 1-Phenyl-1,3,5-heptatriyne
    • 1,3,5-Heptatriynyl-benzene
    • hepta-1,3,5-triynylbenzene
    • 1-Phenylhepta-1,3,5-triyne
    • 4300-27-0
    • Benzene, 1,3,5-heptatriynyl-
    • BL44U3V466
    • CHEBI:671
    • DTXSID00195622
    • 1,3,5-HEPTATRIYN-1-YLBENZENE
    • PHENYL-1,3,5-HEPTATRIYNE, 1-
    • BENZENE, 1,3,5-HEPTATRIYN-1-YL-
    • phenyl-1,3,5-heptatriyne
    • UNII-BL44U3V466
    • CHEMBL444776
    • DTXCID40118113
    • C08456
    • Q27105327

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 275.48
    methanol 233.08
    isopropanol 119.49
    water 0.03
    ethyl acetate 1662.49
    n-propanol 210.3
    acetone 1164.84
    n-butanol 187.05
    acetonitrile 727.47
    DMF 1462.12
    toluene 674.49
    isobutanol 119.86
    1,4-dioxane 1690.26
    methyl acetate 1104.49
    THF 1560.08
    2-butanone 1118.64
    n-pentanol 159.79
    sec-butanol 149.05
    n-hexane 75.32
    ethylene glycol 81.74
    NMP 848.59
    cyclohexane 92.19
    DMSO 1460.29
    n-butyl acetate 716.54
    n-octanol 72.12
    chloroform 1916.65
    n-propyl acetate 605.42
    acetic acid 271.95
    dichloromethane 2676.33
    cyclohexanone 1069.92
    propylene glycol 132.72
    isopropyl acetate 631.77
    DMAc 1112.13
    2-ethoxyethanol 480.26
    isopentanol 157.05
    n-heptane 48.3
    ethyl formate 347.51
    1,2-dichloroethane 2366.82
    n-hexanol 194.41
    2-methoxyethanol 785.37
    isobutyl acetate 343.49
    tetrachloromethane 120.97
    n-pentyl acetate 232.71
    transcutol 2814.89
    n-heptanol 57.27
    ethylbenzene 289.95
    MIBK 412.03
    2-propoxyethanol 533.95
    tert-butanol 157.35
    MTBE 414.84
    2-butoxyethanol 184.91
    propionic acid 257.61
    o-xylene 207.9
    formic acid 76.94
    diethyl ether 1062.27
    m-xylene 267.33
    p-xylene 250.97
    chlorobenzene 734.12
    dimethyl carbonate 561.31
    n-octane 18.0
    formamide 259.42
    cyclopentanone 1307.39
    2-pentanone 900.47
    anisole 889.99
    cyclopentyl methyl ether 788.88
    gamma-butyrolactone 1126.27
    1-methoxy-2-propanol 531.9
    pyridine 1806.2
    3-pentanone 885.78
    furfural 1113.06
    n-dodecane 14.34
    diethylene glycol 361.3
    diisopropyl ether 246.55
    tert-amyl alcohol 168.74
    acetylacetone 1308.57
    n-hexadecane 17.55
    acetophenone 613.15
    methyl propionate 1252.14
    isopentyl acetate 535.44
    trichloroethylene 3810.0
    n-nonanol 72.45
    cyclohexanol 176.46
    benzyl alcohol 312.55
    2-ethylhexanol 151.84
    isooctanol 55.84
    dipropyl ether 451.72
    1,2-dichlorobenzene 614.55
    ethyl lactate 194.83
    propylene carbonate 542.22
    n-methylformamide 482.86
    2-pentanol 143.06
    n-pentane 38.37
    1-propoxy-2-propanol 376.69
    1-methoxy-2-propyl acetate 796.89
    2-(2-methoxypropoxy) propanol 366.73
    mesitylene 138.67
    ε-caprolactone 790.5
    p-cymene 105.41
    epichlorohydrin 2115.14
    1,1,1-trichloroethane 1070.74
    2-aminoethanol 151.09
    morpholine-4-carbaldehyde 1256.53
    sulfolane 1285.53
    2,2,4-trimethylpentane 23.99
    2-methyltetrahydrofuran 974.18
    n-hexyl acetate 342.3
    isooctane 24.07
    2-(2-butoxyethoxy)ethanol 459.09
    sec-butyl acetate 417.59
    tert-butyl acetate 651.91
    decalin 66.71
    glycerin 190.3
    diglyme 1298.81
    acrylic acid 275.19
    isopropyl myristate 162.1
    n-butyric acid 355.37
    acetyl acetate 796.33
    di(2-ethylhexyl) phthalate 115.71
    ethyl propionate 691.36
    nitromethane 1269.88
    1,2-diethoxyethane 1164.49
    benzonitrile 444.75
    trioctyl phosphate 70.64
    1-bromopropane 819.97
    gamma-valerolactone 1531.46
    n-decanol 57.37
    triethyl phosphate 208.58
    4-methyl-2-pentanol 87.64
    propionitrile 455.8
    vinylene carbonate 534.58
    1,1,2-trichlorotrifluoroethane 1051.17
    DMS 697.6
    cumene 134.87
    2-octanol 45.21
    2-hexanone 573.7
    octyl acetate 169.41
    limonene 171.52
    1,2-dimethoxyethane 1159.31
    ethyl orthosilicate 199.63
    tributyl phosphate 128.78
    diacetone alcohol 459.43
    N,N-dimethylaniline 381.73
    acrylonitrile 723.55
    aniline 462.4
    1,3-propanediol 194.74
    bromobenzene 1012.13
    dibromomethane 1480.05
    1,1,2,2-tetrachloroethane 2478.86
    2-methyl-cyclohexyl acetate 291.58
    tetrabutyl urea 179.36
    diisobutyl methanol 98.4
    2-phenylethanol 286.39
    styrene 511.99
    dioctyl adipate 261.48
    dimethyl sulfate 806.65
    ethyl butyrate 541.62
    methyl lactate 294.53
    butyl lactate 161.97
    diethyl carbonate 366.15
    propanediol butyl ether 178.19
    triethyl orthoformate 345.38
    p-tert-butyltoluene 105.63
    methyl 4-tert-butylbenzoate 280.27
    morpholine 1557.53
    tert-butylamine 99.69
    n-dodecanol 50.13
    dimethoxymethane 1255.21
    ethylene carbonate 417.63
    cyrene 273.79
    2-ethoxyethyl acetate 585.28
    2-ethylhexyl acetate 452.36
    1,2,4-trichlorobenzene 770.29
    4-methylpyridine 1171.68
    dibutyl ether 357.32
    2,6-dimethyl-4-heptanol 98.4
    DEF 1063.84
    dimethyl isosorbide 731.79
    tetrachloroethylene 1158.01
    eugenol 302.04
    triacetin 461.24
    span 80 234.13
    1,4-butanediol 78.54
    1,1-dichloroethane 1178.13
    2-methyl-1-pentanol 163.94
    methyl formate 383.1
    2-methyl-1-butanol 159.75
    n-decane 22.59
    butyronitrile 368.52
    3,7-dimethyl-1-octanol 116.49
    1-chlorooctane 120.0
    1-chlorotetradecane 52.92
    n-nonane 22.76
    undecane 17.17
    tert-butylcyclohexane 58.24
    cyclooctane 41.09
    cyclopentanol 161.73
    tetrahydropyran 1172.99
    tert-amyl methyl ether 359.21
    2,5,8-trioxanonane 827.14
    1-hexene 286.82
    2-isopropoxyethanol 303.51
    2,2,2-trifluoroethanol 85.25
    methyl butyrate 727.0

    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
Coreopsis grandiflora leaf (Cameroon) Coreopsis grandiflora Hogg ex Sweet, fam. Asteraceae (Compositae) 5.2%
Bidens pilosa (Cameroon) Bidens pilosa L., fam. Asteraceae (Compositae) 20.0%