cis-Vitamin K1

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  • Identifiers

    CAS number
    16033-41-3

    Molecular formula
    C31H46O2

    SMILES
    CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C

  • Odor profile

    Woody 43.48%
    Floral 40.54%
    Waxy 38.9%
    Balsamic 35.38%
    Odorless 32.13%
    Fruity 31.43%
    Dry 27.41%
    Sweet 27.37%
    Powdery 26.61%
    Fresh 26.34%

    Scent© AI

  • Properties

    XLogP3-AA
    10.9

    Molecular weight
    450.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    540°C

    Flash point est.
    202.47 ˚C

  • Synonyms

    • cis-Vitamin K1
    • 16033-41-3
    • Phytonadione, (Z)-
    • cis-Phylloquinone
    • Phylloquinone, cis-
    • Phylloquinone, (Z)-
    • Phytomenadione, (Z)-
    • Phytonadione, (Z)-(+/-)-
    • UW760MCX0Y
    • 2-methyl-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
    • 222Q5Y8X26
    • 1,4-Naphthalenedione, 2-methyl-3-((2Z,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl)-
    • 1,4-Naphthalenedione, 2-methyl-3-((2Z,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl)-
    • 1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, (R-(R*,R*-(Z)))-
    • 2-Methyl-3-((7R,11R,Z)-3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione
    • 1,4-Naphthalenedione, 2-methyl-3-((2Z,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl)-, rel-
    • 79082-95-4
    • UNII-UW760MCX0Y
    • (Z)-phytonadione
    • Vitamin K1 (contains up to 20% cis isomer)
    • starbld0022092
    • UNII-222Q5Y8X26
    • HY-N0684A
    • DTXSID70166864
    • FV28715
    • CS-0088952
    • Q27291298
    • 2-Methyl-3-[(2Z,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-naphthalenedione;[R-[R*,R*-(Z)]]-2-Methyl-3-(3,7,11,15-tetrameth yl-2-hexadecenyl)-1,4-naphthalenedione

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 31.14
    methanol 19.85
    isopropanol 23.32
    water 0.05
    ethyl acetate 127.32
    n-propanol 53.64
    acetone 76.87
    n-butanol 63.95
    acetonitrile 20.4
    DMF 86.23
    toluene 139.07
    isobutanol 47.49
    1,4-dioxane 149.1
    methyl acetate 88.17
    THF 285.74
    2-butanone 158.41
    n-pentanol 68.53
    sec-butanol 62.7
    n-hexane 10.81
    ethylene glycol 0.74
    NMP 222.53
    cyclohexane 17.69
    DMSO 34.55
    n-butyl acetate 127.97
    n-octanol 31.06
    chloroform 458.16
    n-propyl acetate 131.51
    acetic acid 42.78
    dichloromethane 448.64
    cyclohexanone 295.66
    propylene glycol 3.87
    isopropyl acetate 100.1
    DMAc 234.06
    2-ethoxyethanol 75.57
    isopentanol 68.2
    n-heptane 6.22
    ethyl formate 48.98
    1,2-dichloroethane 237.31
    n-hexanol 50.84
    2-methoxyethanol 50.24
    isobutyl acetate 96.73
    tetrachloromethane 74.55
    n-pentyl acetate 175.87
    transcutol 325.08
    n-heptanol 49.61
    ethylbenzene 80.48
    MIBK 99.86
    2-propoxyethanol 91.81
    tert-butanol 32.06
    MTBE 88.54
    2-butoxyethanol 113.34
    propionic acid 46.39
    o-xylene 80.9
    formic acid 6.31
    diethyl ether 95.04
    m-xylene 81.07
    p-xylene 94.86
    chlorobenzene 175.61
    dimethyl carbonate 34.36
    n-octane 3.43
    formamide 12.94
    cyclopentanone 234.17
    2-pentanone 142.46
    anisole 135.47
    cyclopentyl methyl ether 164.53
    gamma-butyrolactone 202.65
    1-methoxy-2-propanol 55.63
    pyridine 223.89
    3-pentanone 124.58
    furfural 158.69
    n-dodecane 1.75
    diethylene glycol 20.08
    diisopropyl ether 28.56
    tert-amyl alcohol 67.81
    acetylacetone 127.11
    n-hexadecane 2.14
    acetophenone 146.77
    methyl propionate 98.5
    isopentyl acetate 137.48
    trichloroethylene 482.81
    n-nonanol 35.46
    cyclohexanol 84.17
    benzyl alcohol 94.63
    2-ethylhexanol 47.27
    isooctanol 50.97
    dipropyl ether 56.76
    1,2-dichlorobenzene 167.83
    ethyl lactate 40.62
    propylene carbonate 121.71
    n-methylformamide 32.21
    2-pentanol 47.13
    n-pentane 7.79
    1-propoxy-2-propanol 83.02
    1-methoxy-2-propyl acetate 129.38
    2-(2-methoxypropoxy) propanol 89.42
    mesitylene 43.28
    ε-caprolactone 292.09
    p-cymene 37.32
    epichlorohydrin 299.43
    1,1,1-trichloroethane 236.4
    2-aminoethanol 6.28
    morpholine-4-carbaldehyde 174.82
    sulfolane 193.71
    2,2,4-trimethylpentane 8.81
    2-methyltetrahydrofuran 247.99
    n-hexyl acetate 141.22
    isooctane 4.18
    2-(2-butoxyethoxy)ethanol 121.03
    sec-butyl acetate 110.31
    tert-butyl acetate 114.66
    decalin 13.39
    glycerin 5.51
    diglyme 264.46
    acrylic acid 30.28
    isopropyl myristate 38.81
    n-butyric acid 112.21
    acetyl acetate 68.56
    di(2-ethylhexyl) phthalate 46.84
    ethyl propionate 103.78
    nitromethane 70.93
    1,2-diethoxyethane 150.21
    benzonitrile 83.97
    trioctyl phosphate 28.6
    1-bromopropane 160.66
    gamma-valerolactone 341.38
    n-decanol 21.31
    triethyl phosphate 50.68
    4-methyl-2-pentanol 33.73
    propionitrile 42.09
    vinylene carbonate 108.83
    1,1,2-trichlorotrifluoroethane 143.89
    DMS 78.81
    cumene 48.89
    2-octanol 35.5
    2-hexanone 143.23
    octyl acetate 53.02
    limonene 51.34
    1,2-dimethoxyethane 152.96
    ethyl orthosilicate 57.89
    tributyl phosphate 33.99
    diacetone alcohol 96.78
    N,N-dimethylaniline 86.96
    acrylonitrile 36.47
    aniline 109.29
    1,3-propanediol 17.54
    bromobenzene 202.32
    dibromomethane 254.06
    1,1,2,2-tetrachloroethane 400.73
    2-methyl-cyclohexyl acetate 105.03
    tetrabutyl urea 49.77
    diisobutyl methanol 27.94
    2-phenylethanol 86.4
    styrene 90.41
    dioctyl adipate 68.7
    dimethyl sulfate 57.84
    ethyl butyrate 100.64
    methyl lactate 28.0
    butyl lactate 92.92
    diethyl carbonate 55.98
    propanediol butyl ether 52.62
    triethyl orthoformate 83.43
    p-tert-butyltoluene 33.67
    methyl 4-tert-butylbenzoate 121.9
    morpholine 189.16
    tert-butylamine 23.19
    n-dodecanol 13.88
    dimethoxymethane 79.86
    ethylene carbonate 97.48
    cyrene 98.46
    2-ethoxyethyl acetate 214.51
    2-ethylhexyl acetate 123.17
    1,2,4-trichlorobenzene 216.31
    4-methylpyridine 239.3
    dibutyl ether 56.68
    2,6-dimethyl-4-heptanol 27.94
    DEF 154.06
    dimethyl isosorbide 189.69
    tetrachloroethylene 233.97
    eugenol 110.83
    triacetin 132.58
    span 80 84.31
    1,4-butanediol 9.97
    1,1-dichloroethane 196.98
    2-methyl-1-pentanol 92.17
    methyl formate 22.52
    2-methyl-1-butanol 82.98
    n-decane 4.55
    butyronitrile 56.11
    3,7-dimethyl-1-octanol 36.07
    1-chlorooctane 30.11
    1-chlorotetradecane 7.7
    n-nonane 3.87
    undecane 2.58
    tert-butylcyclohexane 11.03
    cyclooctane 6.17
    cyclopentanol 57.59
    tetrahydropyran 238.07
    tert-amyl methyl ether 90.58
    2,5,8-trioxanonane 141.09
    1-hexene 49.3
    2-isopropoxyethanol 79.32
    2,2,2-trifluoroethanol 17.42
    methyl butyrate 143.13

    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