Octane

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    111-65-9

    Molecular formula
    C8H18

    SMILES
    CCCCCCCC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 800.0
    • Carbowax: 800.0

  • Odor profile

    Sweet 69.71%
    Gassy 53.38%
    Ethereal 40.98%
    Waxy 22.47%
    Musty 21.18%
    Solvent 19.85%
    Fresh 19.18%
    Citrus 17.95%
    Fishy 17.26%
    Oily 16.97%

    Scent© AI

    Odor threshold>

    • Odor Threshold Low: 15.0 [mmHg]. Odor Threshold High: 235.0 [mmHg]. Detection odor threshold from AIHA (mean = 150 ppm)
    • 4 ppm
    • 150 ppm
    • 725.0000 mg/cu m (low), 1208.3300 mg/cu m (high)

  • Properties

    XLogP3-AA
    3.9

    Molecular weight
    114.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -70.2 °F (USCG, 1999)
    • -56.73 °C
    • -56.8 °C
    • -70 °F

    Boiling point

    • 258.1 °F at 760 mmHg (USCG, 1999)
    • 125.62 °C
    • 125.00 to 126.00 °C. @ 760.00 mm Hg
    • 126 °C
    • 258 °F

    Flash point est.
    18.73 ˚C

    Flash point expt.

    • 56 °F (USCG, 1999)
    • 56 °F (13 °C) (Closed cup)
    • 72 °F (22 °C) (Open cup)
    • 13 °C c.c.
    • 56 °F

    Solubility expt.

    • 7e-05 % at 77 °F (NIOSH, 2024)
    • In water, 0.66 mg/L at 25 °C
    • Soluble in ethyl ether; miscible with ethanol, acetone, benzene
    • Miscible with benzene, petroleum ether, gasoline; soluble in ether; slightly soluble in alcohol
    • 0.00066 mg/mL
    • Solubility in water: none
    • (77 °F): 0.00007%

  • Synonyms

    • octane
    • n-octane
    • 111-65-9
    • Oktan
    • Oktanen
    • Ottani
    • n-Oktan
    • Oktanen [Dutch]
    • Oktan [Polish]
    • Ottani [Italian]
    • HSDB 108
    • UNII-X1RV0B2FJV
    • X1RV0B2FJV
    • NSC 9822
    • EINECS 203-892-1
    • MFCD00009556
    • DTXSID0026882
    • CHEBI:17590
    • AI3-28789
    • NSC-9822
    • DTXCID406882
    • CH3-[CH2]6-CH3
    • EC 203-892-1
    • Heptane, methyl-
    • Octane, all isomers
    • CH3-(CH2)6-CH3
    • Octane; NSC 9822; n-Octane
    • octano
    • Normal octane
    • normal-Octane
    • octan
    • Octanes
    • Octil
    • MG8
    • OTTANE
    • N-OCTANE [HSDB]
    • OCTANE [MI]
    • bmse000480
    • Octane, analytical standard
    • WLN: 8H
    • Octane, anhydrous, >=99%
    • Octane, reagent grade, 98%
    • n-C8H18
    • Octane, p.a., 99.0%
    • CHEMBL134886
    • NSC9822
    • HY-Y1690
    • Tox21_202452
    • c0044
    • LMFA11000002
    • AKOS015904009
    • NCGC00249228-01
    • NCGC00260001-01
    • CAS-111-65-9
    • FO166499
    • LS-13532
    • NS00006444
    • O0022
    • O0118
    • O0151
    • Octane, puriss. p.a., >=99.0% (GC)
    • A10542
    • C01387
    • Q150681
    • F0001-0244
    • EEE64B73-0375-4303-AFD5-0795361807FF
    • InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H
    • Octane, electronic grade, >=99.999% metals basis, >=99% (CP)
    • 203-892-1
    • 31372-91-5
    • 9065-92-3

  • Applications

    Octane (n‑octane, CAS 111-65-9) is a straight‑chain C8H18 hydrocarbon widely used as: a petroleum and analytical reference component (calibration standard and a defined model compound for fuel composition and structure–reactivity studies); a nonpolar, hydrophobic solvent for resins, waxes, silicone oils, adhesives and coatings; a carrier/diluent for fuel additives and fragrances; a washing/elution medium in nonpolar chromatographic workflows; a representative alkane in combustion/engine research on autoignition, knock, emissions and soot formation; a test agent in materials, coatings and cleaning/lubrication evaluations; and a convenient mid‑boiling solvent for extraction, recrystallization, and interfacial/partition measurements in physicochemical work; industrially, n‑octane also serves as a feedstock to C8 derivatives via controlled halogenation to octyl halides or dehydrogenation to octenes followed by downstream transformations into plasticizer intermediates, surfactants and specialty fluids; note: “octane” here refers to n‑octane and should not be confused with the gasoline octane rating scale, which uses iso‑octane as the 100 reference.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1049.25
    methanol 500.3
    isopropanol 1438.53
    water 0.01
    ethyl acetate 2657.65
    n-propanol 1503.09
    acetone 2345.2
    n-butanol 2217.37
    acetonitrile 1108.64
    DMF 1215.47
    toluene 2324.66
    isobutanol 1394.85
    1,4-dioxane 3905.64
    methyl acetate 1491.82
    THF 8981.81
    2-butanone 2612.72
    n-pentanol 1391.35
    sec-butanol 1970.74
    n-hexane 7343.02
    ethylene glycol 59.9
    NMP 1718.14
    cyclohexane 8562.28
    DMSO 1527.6
    n-butyl acetate 8178.3
    n-octanol 1287.96
    chloroform 5532.44
    n-propyl acetate 2383.36
    acetic acid 563.0
    dichloromethane 4578.98
    cyclohexanone 5106.22
    propylene glycol 168.32
    isopropyl acetate 2116.52
    DMAc 889.34
    2-ethoxyethanol 833.84
    isopentanol 2206.61
    n-heptane 12292.66
    ethyl formate 985.46
    1,2-dichloroethane 3671.17
    n-hexanol 4410.82
    2-methoxyethanol 1106.87
    isobutyl acetate 1579.99
    tetrachloromethane 2019.54
    n-pentyl acetate 2348.98
    transcutol 3259.32
    n-heptanol 1429.77
    ethylbenzene 1409.91
    MIBK 2030.83
    2-propoxyethanol 2637.5
    tert-butanol 2762.46
    MTBE 4648.28
    2-butoxyethanol 1368.11
    propionic acid 802.78
    o-xylene 1214.88
    formic acid 37.96
    diethyl ether 6040.72
    m-xylene 1320.84
    p-xylene 1671.27
    chlorobenzene 2145.13
    dimethyl carbonate 299.72
    n-octane 2288.38
    formamide 71.5
    cyclopentanone 4488.72
    2-pentanone 3214.16
    anisole 1377.42
    cyclopentyl methyl ether 5371.03
    gamma-butyrolactone 3103.26
    1-methoxy-2-propanol 1223.06
    pyridine 3460.26
    3-pentanone 2219.84
    furfural 1652.24
    n-dodecane 764.1
    diethylene glycol 586.24
    diisopropyl ether 2521.86
    tert-amyl alcohol 2562.94
    acetylacetone 1737.81
    n-hexadecane 929.63
    acetophenone 942.71
    methyl propionate 1307.39
    isopentyl acetate 5495.16
    trichloroethylene 4252.01
    n-nonanol 1237.42
    cyclohexanol 2973.14
    benzyl alcohol 662.84
    2-ethylhexanol 5107.26
    isooctanol 1357.23
    dipropyl ether 12862.05
    1,2-dichlorobenzene 1692.94
    ethyl lactate 447.35
    propylene carbonate 1900.25
    n-methylformamide 398.53
    2-pentanol 2250.22
    n-pentane 4314.49
    1-propoxy-2-propanol 3858.2
    1-methoxy-2-propyl acetate 2475.15
    2-(2-methoxypropoxy) propanol 861.49
    mesitylene 1007.08
    ε-caprolactone 3401.88
    p-cymene 1939.22
    epichlorohydrin 3354.32
    1,1,1-trichloroethane 4905.12
    2-aminoethanol 216.49
    morpholine-4-carbaldehyde 1416.73
    sulfolane 2886.02
    2,2,4-trimethylpentane 1171.76
    2-methyltetrahydrofuran 8160.66
    n-hexyl acetate 2436.23
    isooctane 1127.12
    2-(2-butoxyethoxy)ethanol 1390.26
    sec-butyl acetate 1679.17
    tert-butyl acetate 2386.68
    decalin 2129.39
    glycerin 168.74
    diglyme 2698.88
    acrylic acid 442.98
    isopropyl myristate 1234.88
    n-butyric acid 2138.89
    acetyl acetate 1147.99
    di(2-ethylhexyl) phthalate 551.03
    ethyl propionate 1890.51
    nitromethane 805.33
    1,2-diethoxyethane 4673.19
    benzonitrile 1391.23
    trioctyl phosphate 596.35
    1-bromopropane 6591.2
    gamma-valerolactone 3212.53
    n-decanol 941.95
    triethyl phosphate 1223.09
    4-methyl-2-pentanol 1345.52
    propionitrile 1866.0
    vinylene carbonate 1152.51
    1,1,2-trichlorotrifluoroethane 1348.52
    DMS 741.87
    cumene 907.59
    2-octanol 1206.15
    2-hexanone 3072.4
    octyl acetate 1244.63
    limonene 4398.61
    1,2-dimethoxyethane 3106.66
    ethyl orthosilicate 1502.93
    tributyl phosphate 830.93
    diacetone alcohol 1421.48
    N,N-dimethylaniline 911.62
    acrylonitrile 1294.67
    aniline 1409.08
    1,3-propanediol 503.96
    bromobenzene 2782.62
    dibromomethane 5068.07
    1,1,2,2-tetrachloroethane 4142.49
    2-methyl-cyclohexyl acetate 2399.82
    tetrabutyl urea 1048.15
    diisobutyl methanol 3107.07
    2-phenylethanol 1275.56
    styrene 1689.65
    dioctyl adipate 1223.14
    dimethyl sulfate 388.91
    ethyl butyrate 5298.51
    methyl lactate 308.15
    butyl lactate 1054.15
    diethyl carbonate 2216.91
    propanediol butyl ether 663.24
    triethyl orthoformate 3513.98
    p-tert-butyltoluene 1894.1
    methyl 4-tert-butylbenzoate 885.47
    morpholine 4425.54
    tert-butylamine 3149.98
    n-dodecanol 801.82
    dimethoxymethane 1269.23
    ethylene carbonate 1338.49
    cyrene 539.53
    2-ethoxyethyl acetate 1455.87
    2-ethylhexyl acetate 5157.16
    1,2,4-trichlorobenzene 1633.67
    4-methylpyridine 3103.54
    dibutyl ether 6489.98
    2,6-dimethyl-4-heptanol 3107.07
    DEF 2410.25
    dimethyl isosorbide 1776.9
    tetrachloroethylene 2763.92
    eugenol 668.55
    triacetin 987.15
    span 80 1240.96
    1,4-butanediol 172.66
    1,1-dichloroethane 4109.84
    2-methyl-1-pentanol 1472.31
    methyl formate 292.22
    2-methyl-1-butanol 1859.68
    n-decane 1670.13
    butyronitrile 3049.67
    3,7-dimethyl-1-octanol 1959.81
    1-chlorooctane 2670.29
    1-chlorotetradecane 935.01
    n-nonane 2111.07
    undecane 1064.07
    tert-butylcyclohexane 1800.33
    cyclooctane 3083.69
    cyclopentanol 2520.14
    tetrahydropyran 9448.2
    tert-amyl methyl ether 3320.59
    2,5,8-trioxanonane 1429.0
    1-hexene 8571.75
    2-isopropoxyethanol 844.98
    2,2,2-trifluoroethanol 113.04
    methyl butyrate 2654.23

    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
Cassie absolute (blossom) 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.02%
Celery plant 8015-90-5 Apium graveolens L. var. dulce, fam. Apiaceae (Umbelliferae) 0.1%
Ageratum conyzoides (Ghana) 85480-32-6 Ageratum conyzoides L., fam. Asteraceae (Compositae) 0.01%
Sederitis dichotoma (Turkey) Sideritis dichotoma Huter, fam. Lamiaceae (Labiatae) 0.01%
Guava leaf 2 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.36%
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Machilus bombycina Machilus bombicyna King, fam. Lauraceae 0.2%
Dill herb (Reunion Island) 8006-75-5 Anethum graveolens L., fam. Apiaceae (Umbelliferae) 0.01%
Artemisia verlotiorum (France) Artemisia verlotiorum Lamotte, fam. Asteraceae (Compositae) 0.01%
Mullilam leaf (India) Zanthoxylum rhetsa D.C. syn. Z. limonella (Dennst.) Alston, fam. Rutaceae 0.01%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 2.4%
Turmeric (India) 5b leaf 8024-37-1 Curcuma longa L., cv. Roma (C. domestica Val.), fam. Zingiberaceae 0.6%