Pentylbenzene

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  • Identifiers

    CAS number
    538-68-1

    Molecular formula
    C11H16

    SMILES
    CCCCCC1=CC=CC=C1

    Safety labels

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1158.5
    • Carbowax: 1419.0

  • Odor profile

    Sweet 45.12%
    Green 36.51%
    Gassy 34.11%
    Fatty 32.46%
    Herbal 31.77%
    Waxy 30.15%
    Oily 27.55%
    Earthy 26.73%
    Citrus 26.69%
    Spicy 25.58%

    Scent© AI

  • Properties

    XLogP3-AA
    5.0

    Molecular weight
    148.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    205°C

    Flash point est.
    75.08 ˚C

  • Synonyms

    • Pentylbenzene
    • 538-68-1
    • 1-Phenylpentane
    • Amylbenzene
    • n-Pentylbenzene
    • 1-Pentylbenzene
    • N-AMYLBENZENE
    • Phenylpentane
    • Benzene, pentyl-
    • 1-Phenyl-n-pentane
    • Pentane, 1-phenyl-
    • Pentane, phenyl-
    • pentyl-benzene
    • n-pentyl benzene
    • EINECS 208-701-5
    • NSC 73982
    • Benzene, n-pentyl-
    • CCRIS 4103
    • UNII-5409M6Z67M
    • AI3-00452
    • AMYLBENZENE [MI]
    • NSC-73982
    • 5409M6Z67M
    • DTXSID6022054
    • nAmylbenzene
    • nPentylbenzene
    • 1Phenylnpentane
    • 1Phenylpentane
    • benzene, pentyl
    • Pentane, 1phenyl
    • Pentylbenzene, purum
    • MFCD00009502
    • Pentylbenzene, 99%
    • NCIOpen2_000506
    • DTXCID302054
    • CHEBI:176693
    • Pentylbenzene, analytical standard
    • AAA53868
    • NSC73982
    • AKOS009097320
    • LS-13977
    • A0449
    • CS-0128379
    • NS00032861
    • EN300-24694
    • D88261
    • A829806
    • Q9545681
    • Z199507042
    • 3H2

  • Applications

    Pentylbenzene (amylbenzene, CAS 538-68-1) is a nonpolar, high-boiling alkylbenzene used mainly as a hydrophobic solvent and aromatic reaction medium; as a synthetic intermediate for ring and benzylic transformations (e.g., sulfonation, nitration, benzylic halogenation, and cross-coupling) to access other alkylbenzene derivatives; as a calibration standard and reference compound in gas chromatography and for retention-index scaling of the n-alkylbenzene series; as a model aromatic hydrocarbon in studies of combustion, oxidation, photodegradation, and reaction kinetics, and in environmental fate research on phase partitioning, sorption to organic matter, and n-octanol–water partition behavior; it is also employed as a QC standard, a surrogate aromatic component in fuel-surrogate and combustion modeling studies, and a hydrophobic matrix for extraction, solubility, or thermodynamic measurements.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3799.43
    methanol 1922.94
    isopropanol 2865.94
    water 0.01
    ethyl acetate 11684.35
    n-propanol 3500.18
    acetone 7942.85
    n-butanol 4055.36
    acetonitrile 4905.16
    DMF 2772.57
    toluene 5359.33
    isobutanol 2461.57
    1,4-dioxane 12110.96
    methyl acetate 5363.88
    THF 12688.64
    2-butanone 7067.43
    n-pentanol 2727.43
    sec-butanol 3039.31
    n-hexane 4945.12
    ethylene glycol 183.28
    NMP 1615.69
    cyclohexane 5452.38
    DMSO 4177.71
    n-butyl acetate 14768.35
    n-octanol 1133.66
    chloroform 10004.02
    n-propyl acetate 5415.07
    acetic acid 1228.79
    dichloromethane 12199.34
    cyclohexanone 7463.63
    propylene glycol 376.16
    isopropyl acetate 5980.23
    DMAc 2019.79
    2-ethoxyethanol 2390.07
    isopentanol 3499.6
    n-heptane 3825.64
    ethyl formate 2543.27
    1,2-dichloroethane 11811.01
    n-hexanol 5970.55
    2-methoxyethanol 3573.37
    isobutyl acetate 3013.07
    tetrachloromethane 1858.45
    n-pentyl acetate 2672.19
    transcutol 11732.54
    n-heptanol 1182.19
    ethylbenzene 2261.53
    MIBK 3834.63
    2-propoxyethanol 5411.63
    tert-butanol 4079.24
    MTBE 9724.12
    2-butoxyethanol 1593.16
    propionic acid 1519.69
    o-xylene 1770.55
    formic acid 117.76
    diethyl ether 19549.92
    m-xylene 2378.38
    p-xylene 1885.63
    chlorobenzene 3812.79
    dimethyl carbonate 1132.08
    n-octane 761.32
    formamide 293.52
    cyclopentanone 5408.0
    2-pentanone 7811.37
    anisole 3289.5
    cyclopentyl methyl ether 7095.86
    gamma-butyrolactone 4062.91
    1-methoxy-2-propanol 2885.76
    pyridine 8419.77
    3-pentanone 5525.26
    furfural 2493.12
    n-dodecane 307.24
    diethylene glycol 1545.81
    diisopropyl ether 4870.68
    tert-amyl alcohol 3136.83
    acetylacetone 5034.82
    n-hexadecane 374.33
    acetophenone 1741.33
    methyl propionate 4930.98
    isopentyl acetate 9406.69
    trichloroethylene 11548.85
    n-nonanol 1027.86
    cyclohexanol 3173.29
    benzyl alcohol 1291.48
    2-ethylhexanol 4634.71
    isooctanol 938.06
    dipropyl ether 16342.7
    1,2-dichlorobenzene 2472.76
    ethyl lactate 677.88
    propylene carbonate 2474.56
    n-methylformamide 1118.68
    2-pentanol 3234.65
    n-pentane 3129.35
    1-propoxy-2-propanol 5165.98
    1-methoxy-2-propyl acetate 6268.12
    2-(2-methoxypropoxy) propanol 1290.93
    mesitylene 1391.49
    ε-caprolactone 5145.7
    p-cymene 1510.77
    epichlorohydrin 8162.9
    1,1,1-trichloroethane 7978.16
    2-aminoethanol 568.15
    morpholine-4-carbaldehyde 3015.4
    sulfolane 3465.15
    2,2,4-trimethylpentane 705.67
    2-methyltetrahydrofuran 11116.31
    n-hexyl acetate 3195.59
    isooctane 712.45
    2-(2-butoxyethoxy)ethanol 2281.96
    sec-butyl acetate 3422.36
    tert-butyl acetate 5125.73
    decalin 1308.4
    glycerin 345.63
    diglyme 5370.37
    acrylic acid 788.14
    isopropyl myristate 1244.76
    n-butyric acid 3988.48
    acetyl acetate 3544.27
    di(2-ethylhexyl) phthalate 570.54
    ethyl propionate 4445.81
    nitromethane 2585.47
    1,2-diethoxyethane 14088.3
    benzonitrile 2187.66
    trioctyl phosphate 484.53
    1-bromopropane 11434.66
    gamma-valerolactone 4858.49
    n-decanol 762.2
    triethyl phosphate 1194.7
    4-methyl-2-pentanol 1535.48
    propionitrile 4602.93
    vinylene carbonate 1882.72
    1,1,2-trichlorotrifluoroethane 2251.3
    DMS 1809.25
    cumene 1057.57
    2-octanol 744.89
    2-hexanone 5345.25
    octyl acetate 1294.22
    limonene 3335.04
    1,2-dimethoxyethane 7946.8
    ethyl orthosilicate 1429.09
    tributyl phosphate 772.05
    diacetone alcohol 2494.02
    N,N-dimethylaniline 1494.99
    acrylonitrile 3338.21
    aniline 3014.29
    1,3-propanediol 1265.6
    bromobenzene 5091.14
    dibromomethane 10220.54
    1,1,2,2-tetrachloroethane 8718.93
    2-methyl-cyclohexyl acetate 2528.41
    tetrabutyl urea 968.89
    diisobutyl methanol 2177.73
    2-phenylethanol 2279.77
    styrene 3298.02
    dioctyl adipate 1285.17
    dimethyl sulfate 1070.71
    ethyl butyrate 8513.58
    methyl lactate 662.97
    butyl lactate 1017.1
    diethyl carbonate 3654.64
    propanediol butyl ether 814.0
    triethyl orthoformate 3946.77
    p-tert-butyltoluene 1378.54
    methyl 4-tert-butylbenzoate 924.89
    morpholine 11929.46
    tert-butylamine 3961.22
    n-dodecanol 605.22
    dimethoxymethane 5146.02
    ethylene carbonate 2209.48
    cyrene 625.69
    2-ethoxyethyl acetate 3330.19
    2-ethylhexyl acetate 7434.62
    1,2,4-trichlorobenzene 2388.26
    4-methylpyridine 7047.71
    dibutyl ether 7496.99
    2,6-dimethyl-4-heptanol 2177.73
    DEF 6061.34
    dimethyl isosorbide 2469.53
    tetrachloroethylene 5436.95
    eugenol 799.14
    triacetin 1573.94
    span 80 1192.62
    1,4-butanediol 387.4
    1,1-dichloroethane 9812.84
    2-methyl-1-pentanol 2460.28
    methyl formate 899.07
    2-methyl-1-butanol 2984.32
    n-decane 677.32
    butyronitrile 6540.64
    3,7-dimethyl-1-octanol 1645.9
    1-chlorooctane 1901.42
    1-chlorotetradecane 619.39
    n-nonane 851.71
    undecane 427.45
    tert-butylcyclohexane 1105.75
    cyclooctane 1826.08
    cyclopentanol 2021.33
    tetrahydropyran 17744.23
    tert-amyl methyl ether 5489.36
    2,5,8-trioxanonane 2584.49
    1-hexene 10894.22
    2-isopropoxyethanol 1907.94
    2,2,2-trifluoroethanol 183.75
    methyl butyrate 5571.16

    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
Celery seed 2 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.93%
Celery seed (France) 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.9%
Celery flower 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.2%
Celery seed 1 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.7%
Celery leaf 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.05%
Celery root 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.1%
Celery seed (China) 1 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.02%
Celery stem 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.05%
Lovage root (China) 1 8016-31-7 Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 0.47%
Lovage root (China) 2 8016-31-7 Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 0.55%
Parsley herb (Egypt) 1 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 0.01%
Parsley seed (Egypt) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 0.06%
Carrot seed (France) 4 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 0.78%
Celery plant 8015-90-5 Apium graveolens L. var. dulce, fam. Apiaceae (Umbelliferae) 0.01%
Celery seed (India) 3 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.02%
Lovage seed (France) 8016-31-7 Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 0.03%
Carrot seed (France) 3 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 0.4%
Pimento (Allspice) (Jamaica) 2 8006-77-7 Pimenta dioica (L.) Merr. (P. officinalis Lindl.), fam. Myrtaceae 0.1%
Celery seed (India) 1 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.95%
Celery leaf/stem (Libya) 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.4%
Celery seed (India) 4 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.0%
Tulip sylvestre Tulipa sylvestris L., fam. Liliaceae 0.04%
Celery seed 3a 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.18%
Celery seed 3b 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.1%
Celery seed 3c 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 1.16%
Lovage root (Lithuania) 8016-31-7 Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 1.23%
Lanyana (South Afrika) 2 Artemisia afra Jacq., fam. Asteraceae (Compositae) 0.1%
Lavender (South Africa) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.2%
Celery seed (India) 5 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0%
Cnidium officinale (Korea) Cnidium officinale Makino, fam. Apiaceae (Umbelliferae) 0.1%