Isophytol

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  • Identifiers

    CAS number
    505-32-8

    Molecular formula
    C20H40O

    SMILES
    CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1954.5
    • Carbowax: 2595.0

  • Odor profile

    Floral 83.13%
    Woody 60.04%
    Sweet 59.85%
    Green 58.37%
    Waxy 53.52%
    Fresh 51.36%
    Rose 48.79%
    Balsamic 46.73%
    Lily 43.9%
    Citrus 38.46%

    Scent© AI

  • Properties

    XLogP3-AA
    7.8

    Molecular weight
    296.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 107-110 °C at 0.01 mm Hg; 125-128 °C at 0.06 mm Hg

    Flash point est.
    150.92 ˚C

    Solubility expt.

    • Very soluble in benzene, ether, ethanol

  • Synonyms

    • ISOPHYTOL
    • 505-32-8
    • 3,7,11,15-Tetramethylhexadec-1-en-3-ol
    • 3,7,11,15-Tetramethyl-1-hexadecen-3-ol
    • 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-
    • NSC 93744
    • 2,6,10,14-Tetramethylhexadec-15-en-14-ol
    • HSDB 5673
    • UNII-A831ZI6VIM
    • EINECS 208-008-8
    • A831ZI6VIM
    • 2,6,10-Trimethyl-14-vinylpentadecan-14-ol
    • 1-phyten-3-ol
    • DTXSID2025474
    • AI3-25090
    • ISOPHYTOL [MI]
    • ISOPHYTOL [HSDB]
    • NSC-93744
    • DTXCID005474
    • 1-Hexadecene-3-ol, 3,7,11,15-tetramethyl
    • EC 208-008-8
    • Hexadec-1-en-3-ol, 3,7,11,15-tetramethyl-
    • 3,7,11,15-Tetramethyl-1-hexadecen-3-ol; Isovegetable Alcohol
    • (R,R)-Isophytol
    • MFCD00048380
    • Isophytol, >95%
    • Isophytol, >=97.0%
    • SCHEMBL21429
    • MLS002415735
    • CHEMBL453797
    • HMS3039F03
    • NSC93744
    • VQA64530
    • Tox21_200139
    • STK675859
    • 3,7,11,15Tetramethyl1hexadecen3ol
    • AKOS005593873
    • 2,6,10Trimethyl14vinylpentadecan14ol
    • HY-W127745
    • 1Hexadecen3ol, 3,7,11,15tetramethyl
    • 2,6,10,14Tetramethylhexadec15en14ol
    • NCGC00090800-01
    • NCGC00090800-02
    • NCGC00090800-03
    • NCGC00257693-01
    • AC-19997
    • BS-42420
    • CAS-505-32-8
    • PD013914
    • SMR001370903
    • DB-051788
    • 3,7,11,15-tetramethyl-1-hexadecene-3-ol
    • CS-0185936
    • I0145
    • NS00006699
    • 1-Hexadecyl-3-ol, 3,7,11,15-tetramethyl
    • 3,7,11,15-Tetramethyl-1-hexadecen-3-ol #
    • D91087
    • 3,7,11,15-tetramethyl-3-hydroxy-1-hexadecene
    • 1-Hexadecen-3-ol,7,11,15-tetramethyl- (VAN8C
    • SR-01000526357
    • SR-01000526357-1
    • 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl- (VAN)
    • Q26841319
    • 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-(VAN) (8CI)
    • 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-(VAN) (8CI)(9CI)

  • Applications

    Isophytol (CAS 505-32-8) is an acyclic diterpene alcohol with broad applications: (1) a key intermediate for the industrial synthesis of vitamin E (tocopherols) and vitamin K1 (phylloquinone), supplying the phytyl side chain; (2) a fragrance ingredient for fine fragrances, personal care, detergents, and home care, imparting fresh green, herbal-citrus notes and helping to round, blend, and extend accords; (3) a precursor to phytyl derivatives and other specialty chemicals used in pharmaceuticals, nutritional additives, and functional materials; and (4) a hydrophobic C20 building block in organic synthesis and R&D to tune solubility, membrane affinity, and sensory properties, available in different quality grades depending on the end use.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1096.03
    methanol 369.82
    isopropanol 1125.75
    water 0.01
    ethyl acetate 1830.82
    n-propanol 1019.7
    acetone 851.65
    n-butanol 1292.97
    acetonitrile 181.3
    DMF 368.81
    toluene 713.27
    isobutanol 838.47
    1,4-dioxane 2206.73
    methyl acetate 688.84
    THF 4731.67
    2-butanone 1354.15
    n-pentanol 946.47
    sec-butanol 1201.11
    n-hexane 977.95
    ethylene glycol 8.96
    NMP 464.21
    cyclohexane 1269.74
    DMSO 382.5
    n-butyl acetate 2732.49
    n-octanol 739.88
    chloroform 1289.1
    n-propyl acetate 1631.16
    acetic acid 187.34
    dichloromethane 1107.37
    cyclohexanone 1865.41
    propylene glycol 54.69
    isopropyl acetate 1889.04
    DMAc 654.76
    2-ethoxyethanol 841.64
    isopentanol 1418.92
    n-heptane 1132.37
    ethyl formate 397.14
    1,2-dichloroethane 895.91
    n-hexanol 1453.34
    2-methoxyethanol 799.59
    isobutyl acetate 1329.01
    tetrachloromethane 354.2
    n-pentyl acetate 1685.51
    transcutol 4373.66
    n-heptanol 789.96
    ethylbenzene 525.01
    MIBK 1416.74
    2-propoxyethanol 1429.84
    tert-butanol 1653.23
    MTBE 4113.22
    2-butoxyethanol 1078.3
    propionic acid 245.63
    o-xylene 460.15
    formic acid 18.54
    diethyl ether 3581.45
    m-xylene 563.75
    p-xylene 619.56
    chlorobenzene 514.16
    dimethyl carbonate 109.06
    n-octane 301.58
    formamide 34.04
    cyclopentanone 1254.18
    2-pentanone 1632.35
    anisole 798.98
    cyclopentyl methyl ether 2429.43
    gamma-butyrolactone 862.14
    1-methoxy-2-propanol 1006.0
    pyridine 921.9
    3-pentanone 976.46
    furfural 485.04
    n-dodecane 114.38
    diethylene glycol 282.33
    diisopropyl ether 1579.32
    tert-amyl alcohol 1644.92
    acetylacetone 984.19
    n-hexadecane 139.22
    acetophenone 568.09
    methyl propionate 719.25
    isopentyl acetate 2813.64
    trichloroethylene 1060.19
    n-nonanol 725.14
    cyclohexanol 1238.25
    benzyl alcohol 353.47
    2-ethylhexanol 1577.48
    isooctanol 869.5
    dipropyl ether 3766.49
    1,2-dichlorobenzene 446.95
    ethyl lactate 294.44
    propylene carbonate 620.85
    n-methylformamide 129.73
    2-pentanol 1231.86
    n-pentane 601.37
    1-propoxy-2-propanol 1819.46
    1-methoxy-2-propyl acetate 1888.76
    2-(2-methoxypropoxy) propanol 918.44
    mesitylene 455.42
    ε-caprolactone 1709.62
    p-cymene 588.69
    epichlorohydrin 1427.61
    1,1,1-trichloroethane 1109.13
    2-aminoethanol 76.06
    morpholine-4-carbaldehyde 834.49
    sulfolane 777.86
    2,2,4-trimethylpentane 361.82
    2-methyltetrahydrofuran 4021.71
    n-hexyl acetate 1958.18
    isooctane 354.62
    2-(2-butoxyethoxy)ethanol 1396.88
    sec-butyl acetate 1656.39
    tert-butyl acetate 2364.99
    decalin 465.15
    glycerin 61.89
    diglyme 2496.11
    acrylic acid 75.6
    isopropyl myristate 771.35
    n-butyric acid 1063.07
    acetyl acetate 586.66
    di(2-ethylhexyl) phthalate 370.8
    ethyl propionate 1221.08
    nitromethane 263.09
    1,2-diethoxyethane 3370.89
    benzonitrile 384.2
    trioctyl phosphate 339.94
    1-bromopropane 1387.49
    gamma-valerolactone 1664.63
    n-decanol 502.7
    triethyl phosphate 581.77
    4-methyl-2-pentanol 943.45
    propionitrile 368.63
    vinylene carbonate 352.49
    1,1,2-trichlorotrifluoroethane 444.35
    DMS 500.18
    cumene 419.39
    2-octanol 674.16
    2-hexanone 1697.52
    octyl acetate 792.24
    limonene 1155.63
    1,2-dimethoxyethane 2237.55
    ethyl orthosilicate 771.32
    tributyl phosphate 419.88
    diacetone alcohol 1364.47
    N,N-dimethylaniline 553.01
    acrylonitrile 173.62
    aniline 464.96
    1,3-propanediol 292.75
    bromobenzene 606.43
    dibromomethane 1019.29
    1,1,2,2-tetrachloroethane 1090.1
    2-methyl-cyclohexyl acetate 1459.64
    tetrabutyl urea 524.13
    diisobutyl methanol 1046.97
    2-phenylethanol 634.39
    styrene 499.36
    dioctyl adipate 806.08
    dimethyl sulfate 135.15
    ethyl butyrate 2228.95
    methyl lactate 170.8
    butyl lactate 769.99
    diethyl carbonate 892.86
    propanediol butyl ether 577.25
    triethyl orthoformate 1730.99
    p-tert-butyltoluene 615.41
    methyl 4-tert-butylbenzoate 707.81
    morpholine 2760.54
    tert-butylamine 1428.41
    n-dodecanol 365.01
    dimethoxymethane 806.12
    ethylene carbonate 443.09
    cyrene 441.77
    2-ethoxyethyl acetate 1544.66
    2-ethylhexyl acetate 2357.46
    1,2,4-trichlorobenzene 499.24
    4-methylpyridine 1117.36
    dibutyl ether 2521.76
    2,6-dimethyl-4-heptanol 1046.97
    DEF 1237.2
    dimethyl isosorbide 1469.78
    tetrachloroethylene 664.31
    eugenol 480.78
    triacetin 917.97
    span 80 850.29
    1,4-butanediol 93.02
    1,1-dichloroethane 1043.74
    2-methyl-1-pentanol 1091.64
    methyl formate 76.08
    2-methyl-1-butanol 1094.47
    n-decane 305.09
    butyronitrile 843.18
    3,7-dimethyl-1-octanol 1062.48
    1-chlorooctane 805.35
    1-chlorotetradecane 249.6
    n-nonane 336.56
    undecane 173.24
    tert-butylcyclohexane 487.2
    cyclooctane 455.84
    cyclopentanol 791.39
    tetrahydropyran 4659.57
    tert-amyl methyl ether 2309.57
    2,5,8-trioxanonane 1367.69
    1-hexene 1846.97
    2-isopropoxyethanol 880.56
    2,2,2-trifluoroethanol 33.85
    methyl butyrate 1506.36

    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
Jasmine absolute 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 5.0%
Jasmine sambac (China) concrete Jasminum sambac (L.) Aiton, fam. Oleaceae 0.05%
Jasmine sambac (Malati) concrete Jasminum sambac (L.) Aiton, fam. Oleaceae 0.05%
Jasmine sambac (Sampaquita) concrete Jasminum sambac (L.) Aiton (Sampaquita), fam. Oleaceae 0.05%
Narcissus tazetta absolute 2 8023-75-4 Narcissus tazetta L., fam. Amaryllidaceae 0.1%
Swangi (Citrus hystrix) leaf (Thailand) 2b Citrus hystrix DC (Swangi), fam. Rutaceae 0.01%
Jasmine absolute (India) 2 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 1.5%
Jasmine oil (India) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 2.0%
Daphne genkwa Daphne genkwa Sieb. et Zucc., fam. Thymelaeaceae 0.01%
Jasmine absolute (Algeria) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 8.37%
Jasmine absolute (Egypt) 1 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 8.27%
Jasmine absolute (France) 1 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 8.77%
Jasmine absolute (Italy) 1 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 6.41%
Jasmine oil (Turkey) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 0.03%
Jasmine absolute (Turkey) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 7.0%
Jasmine absolute (France) 2 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 8.62%
Jasmine absolute (Italy) 2 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 6.81%
Jasmine absolute (India) 1 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 12.91%
Jasmine absolute (Morocco) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 6.72%
Jasmine absolute (Egypt) 2 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 8.64%
Jasmine absolute (Egypt) 3 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 12.0%
Jasmine absolute (Japan) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 8.47%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Jasmine absolute (Egypt) 4 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 8.21%
Jasmine absolute (India) 3 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 2.45%
Fagraea berteriana flower Fagraea berteriana A. Gray ex Benth., fam. Potaliaceae 0.05%
Jasmine (China) 2b (absolute) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 10.23%
Rue (Cuba) 8014-29-7 Ruta graveolens L., fam. Rutaceae 2.38%
Chamomile, german (India) 2a whole flower 8002-66-2 Chamomilla recutita (L.) Rausch.(Matricaria chamomilla L.), fam.Asteraceae 0.2%
Chamomile, german (India) 2b leaf 8002-66-2 Chamomilla recutita (L.) Rausch.(Matricaria chamomilla L.), fam.Asteraceae 0.6%
Chamomile, german (India) 2c stem 8002-66-2 Chamomilla recutita (L.) Rausch.(Matricaria chamomilla L.), fam.Asteraceae 1.1%
Chamomile, german (India) 2d root 8002-66-2 Chamomilla recutita (L.) Rausch.(Matricaria chamomilla L.), fam.Asteraceae 0.4%
Catharanthus roseus marcs Catharanthus roseus (L.) G. Don, fam. Apocynaceae 0.3%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 2.96%
Cerastium candidissimum (Greece) Cerastium candidissimum Correns, fam. Caryophyllaceae 0.2%
Leea guineensis (Cameroon) 1a wood Leea guineensis G. Don, fam. Leeaceae 2.0%
Leea guineensis (Cameroon) 1b leaf Leea guineensis G. Don, fam. Leeaceae 0.3%
Cassie absolute 1a extract 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.5%
Sage, ssp. altissima (Cuba) Salvia officinalis L. ssp. altissima, fam. Lamiaceae (Labiatae) 0.01%