5-Phenyl-1,3-pentadiyne

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  • Identifiers

    CAS number
    41268-41-1

    Molecular formula
    C11H8

    SMILES
    C#CC#CCC1=CC=CC=C1

  • Odor profile

    Sweet 66.43%
    Spicy 47.46%
    Floral 44.36%
    Cinnamon 35.04%
    Anisic 27.51%
    Balsamic 26.55%
    Metallic 25.47%
    Powdery 24.29%
    Bitter 23.7%
    Warm 22.75%

    Scent© AI

  • Properties

    XLogP3-AA
    2.9

    Molecular weight
    140.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    227°C

    Flash point est.
    99.25 ˚C

  • Synonyms

    • 5-Phenyl-1,3-pentadiyne
    • penta-2,4-diynylbenzene
    • 41268-41-1
    • Benzyldiacetylene
    • 2,4-Pentadiynylbenzene #
    • Benzene, 2,4-pentadiynyl-
    • penta-2,4-diyn-1-ylbenzene
    • 2,4-Pentadiynylbenzene, 9CI
    • CHEBI:81290
    • ZZGANZXITREHOP-UHFFFAOYSA-N
    • DTXSID801313565
    • C17717
    • Q27155229

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 474.63
    methanol 589.19
    isopropanol 179.37
    water 0.3
    ethyl acetate 1578.91
    n-propanol 348.78
    acetone 958.31
    n-butanol 272.03
    acetonitrile 861.96
    DMF 745.25
    toluene 415.14
    isobutanol 169.75
    1,4-dioxane 1616.07
    methyl acetate 978.05
    THF 1168.34
    2-butanone 874.19
    n-pentanol 217.34
    sec-butanol 195.13
    n-hexane 66.96
    ethylene glycol 143.16
    NMP 414.12
    cyclohexane 101.16
    DMSO 973.5
    n-butyl acetate 631.09
    n-octanol 71.88
    chloroform 1373.97
    n-propyl acetate 534.47
    acetic acid 510.77
    dichloromethane 1577.97
    cyclohexanone 698.33
    propylene glycol 169.65
    isopropyl acetate 491.9
    DMAc 584.72
    2-ethoxyethanol 548.28
    isopentanol 188.14
    n-heptane 59.74
    ethyl formate 461.78
    1,2-dichloroethane 1241.81
    n-hexanol 240.96
    2-methoxyethanol 819.46
    isobutyl acetate 270.52
    tetrachloromethane 131.86
    n-pentyl acetate 177.9
    transcutol 2564.07
    n-heptanol 70.87
    ethylbenzene 162.68
    MIBK 292.16
    2-propoxyethanol 532.9
    tert-butanol 182.79
    MTBE 370.06
    2-butoxyethanol 194.58
    propionic acid 402.64
    o-xylene 133.44
    formic acid 219.29
    diethyl ether 1190.24
    m-xylene 160.81
    p-xylene 148.3
    chlorobenzene 420.34
    dimethyl carbonate 389.33
    n-octane 13.6
    formamide 499.06
    cyclopentanone 754.11
    2-pentanone 688.5
    anisole 473.63
    cyclopentyl methyl ether 530.21
    gamma-butyrolactone 897.04
    1-methoxy-2-propanol 450.57
    pyridine 1243.95
    3-pentanone 615.73
    furfural 829.23
    n-dodecane 9.48
    diethylene glycol 413.51
    diisopropyl ether 191.51
    tert-amyl alcohol 173.04
    acetylacetone 879.41
    n-hexadecane 11.04
    acetophenone 331.28
    methyl propionate 934.6
    isopentyl acetate 408.0
    trichloroethylene 1914.51
    n-nonanol 69.32
    cyclohexanol 192.75
    benzyl alcohol 236.98
    2-ethylhexanol 162.41
    isooctanol 61.75
    dipropyl ether 506.19
    1,2-dichlorobenzene 301.15
    ethyl lactate 172.19
    propylene carbonate 449.17
    n-methylformamide 529.34
    2-pentanol 179.18
    n-pentane 45.68
    1-propoxy-2-propanol 361.73
    1-methoxy-2-propyl acetate 581.86
    2-(2-methoxypropoxy) propanol 271.27
    mesitylene 83.44
    ε-caprolactone 593.23
    p-cymene 75.56
    epichlorohydrin 1264.45
    1,1,1-trichloroethane 585.28
    2-aminoethanol 231.44
    morpholine-4-carbaldehyde 785.26
    sulfolane 689.63
    2,2,4-trimethylpentane 19.78
    2-methyltetrahydrofuran 739.43
    n-hexyl acetate 238.85
    isooctane 16.24
    2-(2-butoxyethoxy)ethanol 385.37
    sec-butyl acetate 309.97
    tert-butyl acetate 413.37
    decalin 40.22
    glycerin 235.39
    diglyme 997.48
    acrylic acid 397.04
    isopropyl myristate 98.4
    n-butyric acid 474.35
    acetyl acetate 709.49
    di(2-ethylhexyl) phthalate 82.35
    ethyl propionate 518.2
    nitromethane 1445.14
    1,2-diethoxyethane 961.5
    benzonitrile 317.97
    trioctyl phosphate 54.11
    1-bromopropane 567.58
    gamma-valerolactone 1023.12
    n-decanol 52.65
    triethyl phosphate 153.63
    4-methyl-2-pentanol 93.7
    propionitrile 552.08
    vinylene carbonate 489.41
    1,1,2-trichlorotrifluoroethane 763.8
    DMS 402.17
    cumene 76.25
    2-octanol 42.38
    2-hexanone 440.82
    octyl acetate 110.41
    limonene 129.28
    1,2-dimethoxyethane 965.87
    ethyl orthosilicate 154.92
    tributyl phosphate 88.23
    diacetone alcohol 317.93
    N,N-dimethylaniline 193.96
    acrylonitrile 658.71
    aniline 339.09
    1,3-propanediol 279.97
    bromobenzene 489.78
    dibromomethane 949.19
    1,1,2,2-tetrachloroethane 1202.01
    2-methyl-cyclohexyl acetate 211.47
    tetrabutyl urea 105.97
    diisobutyl methanol 95.92
    2-phenylethanol 223.39
    styrene 263.53
    dioctyl adipate 157.0
    dimethyl sulfate 429.21
    ethyl butyrate 472.16
    methyl lactate 244.15
    butyl lactate 133.92
    diethyl carbonate 293.69
    propanediol butyl ether 160.52
    triethyl orthoformate 283.28
    p-tert-butyltoluene 69.19
    methyl 4-tert-butylbenzoate 167.82
    morpholine 1378.38
    tert-butylamine 119.83
    n-dodecanol 42.33
    dimethoxymethane 820.87
    ethylene carbonate 428.78
    cyrene 210.04
    2-ethoxyethyl acetate 443.62
    2-ethylhexyl acetate 349.72
    1,2,4-trichlorobenzene 356.1
    4-methylpyridine 713.27
    dibutyl ether 262.73
    2,6-dimethyl-4-heptanol 95.92
    DEF 674.06
    dimethyl isosorbide 452.29
    tetrachloroethylene 751.61
    eugenol 188.84
    triacetin 323.69
    span 80 188.21
    1,4-butanediol 107.5
    1,1-dichloroethane 680.87
    2-methyl-1-pentanol 180.5
    methyl formate 434.39
    2-methyl-1-butanol 182.98
    n-decane 16.71
    butyronitrile 436.85
    3,7-dimethyl-1-octanol 105.26
    1-chlorooctane 77.24
    1-chlorotetradecane 30.36
    n-nonane 17.48
    undecane 11.77
    tert-butylcyclohexane 32.58
    cyclooctane 37.27
    cyclopentanol 164.6
    tetrahydropyran 1125.38
    tert-amyl methyl ether 286.4
    2,5,8-trioxanonane 564.11
    1-hexene 254.45
    2-isopropoxyethanol 303.7
    2,2,2-trifluoroethanol 152.21
    methyl butyrate 562.01

    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
Tarragon (USA) 5 8016-88-4 Artemisia dracunculus L. var. dracunculus, fam. Asteraceae (Compositae) 11.7%