Squalene

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  • Identifiers

    CAS number
    111-02-4

    Molecular formula
    C30H50

    SMILES
    CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C

    Safety labels

    Health Hazard
    Health

    Retention indicies (RI)

    • DB5: 2831.0
    • Carbowax: 3062.0

  • Odor profile

    Floral 71.92%
    Balsamic 53.3%
    Green 49.04%
    Waxy 43.91%
    Woody 42.3%
    Oily 40.43%
    Sweet 36.02%
    Rose 29.48%
    Fresh 28.79%
    Herbal 28.01%

    Scent© AI

  • Properties

    XLogP3-AA
    11.6

    Molecular weight
    410.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • -103 °F (NTP, 1992)
    • -4.8 °C
    • -75 °C

    Boiling point

    • 545 °F at 25 mmHg (NTP, 1992)
    • 421.3 °C

    Flash point est.
    190.43 ˚C

    Flash point expt.

    • greater than 235 °F (NTP, 1992)
    • 110 °C - closed cup

    Solubility expt.

    • less than 1 mg/mL at 66 °F (NTP, 1992)
    • Practically insoluble in water.
    • Freely soluble in ether, petroleum ether, carbon tetrachloride, acetone, other fat solvents; sparingly soluble in alcohol, glacial acetic acid
    • Slightly soluble in alcohol; soluble in lipids and organic solvents

  • Synonyms

    • squalene
    • 111-02-4
    • Spinacene
    • trans-Squalene
    • 7683-64-9
    • Supraene
    • All-trans-Squalene
    • 2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene
    • (E,E,E,E)-Squalene
    • Spinacen
    • (E)-Squalene
    • Nikko Squalane EX
    • (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
    • Super Squalene
    • 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene
    • 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-
    • MF59
    • Squalen
    • UNII-7QWM220FJH
    • 11051-27-7
    • EINECS 203-826-1
    • 7QWM220FJH
    • (All-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene
    • (E/Z)-Squalene
    • CHEBI:15440
    • 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (all-E)-
    • MFCD00008912
    • MF59 COMPONENT SQUALENE
    • DTXSID0026044
    • HSDB 8242
    • EC 203-826-1
    • Squalene 100 microg/mL in Hexane
    • NCGC00181323-01
    • MONTANIDE ISA 720 COMPONENT SQUALENE
    • 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene, (all-E)-
    • 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (2E,6E,10E,14E,18E)-
    • 2,6,10,14,18,22-tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (6E,10E,14E,18E)-
    • DTXCID406044
    • SQUALENE (EP MONOGRAPH)
    • SQUALENE [EP MONOGRAPH]
    • CAS-111-02-4
    • CCRIS 711
    • trans-Spinacene
    • Super Squalene; trans-Squalene;AddaVax
    • NCGC00181163-01
    • Squalene (Standard)
    • Squalene, all-trans-
    • starbld0009755
    • SQUALENE [MI]
    • SQUALENE [WHO-DD]
    • SQUALENE [GREEN BOOK]
    • Squalene, Spinacene, Supraene
    • CHEMBL458402
    • GTPL3054
    • QSPL 049
    • DTXCID8047921
    • HY-N1214A
    • HY-N1214R
    • HY-N1214
    • MSK40141
    • NSC93748
    • Tox21_112789
    • Tox21_113239
    • NSC-93748
    • s4862
    • AKOS015917344
    • CCG-268779
    • DB11460
    • FS05206
    • AS-56045
    • BS-49251
    • DA-67738
    • CS-0016601
    • CS-0201515
    • H0097
    • NS00009386
    • C00751
    • E80634
    • Q407560
    • SR-01000944749
    • SR-01000944749-1
    • 3704365A-1DAB-4AAA-A0D0-CAE7A96723AC
    • 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetra cosahexaene
    • (2E,6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene
    • 2,6,10,14,18,22-Tetracosahexene, 2,6,10,15,19,23-hexamethyl-,(all-E)-
    • 2,6,10,15,19,23-Hexamethyltetracosa-(2E,6E,10E,14E,18E,22E)-2,6,10,14,18,22-hexaene
    • 203-826-1
    • InChI=1/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24

  • Applications

    Squalene (CAS 111-02-4) is a natural triterpene abundant in shark liver oil, olive oil, amaranth, rice bran, and fermentation-derived microbial oils; owing to its free-radical scavenging and emollient properties, it is used in cosmetics as a skin softener and moisturizer that improves spreadability, supports the barrier, and reduces transepidermal water loss, and as an oil-phase solvent/enricher in sunscreens and lip products; in pharmaceuticals and biomedicine it serves as the oil core of oil-in-water vaccine adjuvant emulsions (e.g., MF59, AS03), a drug-delivery excipient and wound-care material, and is studied for singlet-oxygen quenching, photoprotection, and chemopreventive potential; in foods and nutrition it appears as a functional ingredient/supplement; industrially it is a precursor to hydrogenated squalane, a biolubricant, and a surfactant intermediate; modern supply emphasizes plant- and fermentation-based sustainability, and because squalene oxidizes readily, formulations often include antioxidants or use the more stable squalane.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.54
    methanol 0.27
    isopropanol 0.51
    water 0.0
    ethyl acetate 15.59
    n-propanol 1.16
    acetone 2.94
    n-butanol 1.97
    acetonitrile 0.54
    DMF 3.46
    toluene 30.05
    isobutanol 1.17
    1,4-dioxane 16.73
    methyl acetate 5.29
    THF 66.01
    2-butanone 9.93
    n-pentanol 2.73
    sec-butanol 1.97
    n-hexane 17.32
    ethylene glycol 0.01
    NMP 24.96
    cyclohexane 25.4
    DMSO 3.1
    n-butyl acetate 35.07
    n-octanol 3.25
    chloroform 52.56
    n-propyl acetate 19.33
    acetic acid 0.95
    dichloromethane 41.38
    cyclohexanone 32.51
    propylene glycol 0.08
    isopropyl acetate 20.0
    DMAc 20.47
    2-ethoxyethanol 3.5
    isopentanol 2.79
    n-heptane 25.64
    ethyl formate 2.42
    1,2-dichloroethane 21.95
    n-hexanol 4.38
    2-methoxyethanol 1.8
    isobutyl acetate 20.38
    tetrachloromethane 11.82
    n-pentyl acetate 25.56
    transcutol 38.83
    n-heptanol 3.53
    ethylbenzene 29.59
    MIBK 15.47
    2-propoxyethanol 6.96
    tert-butanol 1.65
    MTBE 23.99
    2-butoxyethanol 7.21
    propionic acid 1.35
    o-xylene 26.25
    formic acid 0.11
    diethyl ether 19.08
    m-xylene 23.92
    p-xylene 29.61
    chlorobenzene 20.98
    dimethyl carbonate 2.74
    n-octane 5.88
    formamide 0.2
    cyclopentanone 26.64
    2-pentanone 12.78
    anisole 34.38
    cyclopentyl methyl ether 56.56
    gamma-butyrolactone 18.76
    1-methoxy-2-propanol 2.99
    pyridine 18.12
    3-pentanone 18.45
    furfural 12.81
    n-dodecane 2.27
    diethylene glycol 0.86
    diisopropyl ether 19.54
    tert-amyl alcohol 5.28
    acetylacetone 14.46
    n-hexadecane 2.86
    acetophenone 26.99
    methyl propionate 9.41
    isopentyl acetate 46.12
    trichloroethylene 44.85
    n-nonanol 5.22
    cyclohexanol 5.76
    benzyl alcohol 4.86
    2-ethylhexanol 12.35
    isooctanol 5.49
    dipropyl ether 75.62
    1,2-dichlorobenzene 29.13
    ethyl lactate 3.92
    propylene carbonate 14.78
    n-methylformamide 0.66
    2-pentanol 2.47
    n-pentane 6.35
    1-propoxy-2-propanol 12.08
    1-methoxy-2-propyl acetate 40.82
    2-(2-methoxypropoxy) propanol 23.1
    mesitylene 21.04
    ε-caprolactone 36.85
    p-cymene 30.89
    epichlorohydrin 30.66
    1,1,1-trichloroethane 40.97
    2-aminoethanol 0.11
    morpholine-4-carbaldehyde 17.17
    sulfolane 28.02
    2,2,4-trimethylpentane 12.56
    2-methyltetrahydrofuran 60.05
    n-hexyl acetate 25.49
    isooctane 5.87
    2-(2-butoxyethoxy)ethanol 16.32
    sec-butyl acetate 34.36
    tert-butyl acetate 45.99
    decalin 25.81
    glycerin 0.16
    diglyme 50.87
    acrylic acid 0.75
    isopropyl myristate 22.68
    n-butyric acid 4.84
    acetyl acetate 10.08
    di(2-ethylhexyl) phthalate 11.16
    ethyl propionate 27.43
    nitromethane 2.12
    1,2-diethoxyethane 56.11
    benzonitrile 4.95
    trioctyl phosphate 5.85
    1-bromopropane 31.72
    gamma-valerolactone 29.09
    n-decanol 3.58
    triethyl phosphate 40.37
    4-methyl-2-pentanol 3.28
    propionitrile 1.53
    vinylene carbonate 9.18
    1,1,2-trichlorotrifluoroethane 10.79
    DMS 11.78
    cumene 23.03
    2-octanol 3.4
    2-hexanone 20.88
    octyl acetate 16.4
    limonene 54.31
    1,2-dimethoxyethane 20.38
    ethyl orthosilicate 55.0
    tributyl phosphate 9.53
    diacetone alcohol 12.14
    N,N-dimethylaniline 39.17
    acrylonitrile 1.03
    aniline 6.63
    1,3-propanediol 0.37
    bromobenzene 39.08
    dibromomethane 32.93
    1,1,2,2-tetrachloroethane 49.03
    2-methyl-cyclohexyl acetate 68.71
    tetrabutyl urea 16.75
    diisobutyl methanol 14.7
    2-phenylethanol 8.41
    styrene 23.58
    dioctyl adipate 34.45
    dimethyl sulfate 5.68
    ethyl butyrate 66.84
    methyl lactate 1.69
    butyl lactate 9.02
    diethyl carbonate 28.94
    propanediol butyl ether 2.95
    triethyl orthoformate 81.76
    p-tert-butyltoluene 31.18
    methyl 4-tert-butylbenzoate 42.23
    morpholine 17.67
    tert-butylamine 2.15
    n-dodecanol 2.78
    dimethoxymethane 7.26
    ethylene carbonate 8.33
    cyrene 17.63
    2-ethoxyethyl acetate 26.73
    2-ethylhexyl acetate 60.56
    1,2,4-trichlorobenzene 33.98
    4-methylpyridine 21.57
    dibutyl ether 44.99
    2,6-dimethyl-4-heptanol 14.7
    DEF 21.15
    dimethyl isosorbide 79.31
    tetrachloroethylene 24.9
    eugenol 15.99
    triacetin 28.56
    span 80 15.77
    1,4-butanediol 0.19
    1,1-dichloroethane 18.46
    2-methyl-1-pentanol 5.93
    methyl formate 0.63
    2-methyl-1-butanol 3.34
    n-decane 5.94
    butyronitrile 2.62
    3,7-dimethyl-1-octanol 8.68
    1-chlorooctane 14.91
    1-chlorotetradecane 5.95
    n-nonane 5.37
    undecane 3.38
    tert-butylcyclohexane 24.41
    cyclooctane 17.79
    cyclopentanol 3.8
    tetrahydropyran 43.44
    tert-amyl methyl ether 44.83
    2,5,8-trioxanonane 40.34
    1-hexene 23.24
    2-isopropoxyethanol 4.71
    2,2,2-trifluoroethanol 0.45
    methyl butyrate 26.44

    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
Samurai orchid (Neofinetia) Neofinetia falcata, fam. Orchidaceae 3.9%
Sage, spanish 2 8016-65-7 Salvia lavandulaefolia Vahl., fam. Lamiaceae (Labiatae) 0.2%
Anthoxanthum odoratum (Italy) 1a fresh leaf Anthoxanthum odoratum L., fam. Poaceae (Gramineae) 0.01%
Anthoxanthum odoratum (Italy) 1b hay Anthoxanthum odoratum L., fam. Poaceae (Gramineae) 0.01%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.13%