Bacillomycin

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  • Identifiers

    CAS number
    9014-01-1

    Molecular formula
    C45H68N10O15

    SMILES
    CCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CO)CCC(=O)O)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 69.08%
    Savory 26.44%
    Popcorn 22.19%
    Sweet 21.9%
    Nutty 21.45%
    Roasted 19.69%
    Meaty 19.52%
    Cooling 19.26%
    Burnt 17.57%
    Cooked 16.92%

     

    Flavor
    Bitter 72.89%
    Odorless 38.4%
    Bland 23.86%
    Sweet-like 21.03%
    Mild 20.48%
    Cedarleaf 20.3%
    Nitrile 20.03%
    Lovage 19.29%
    Taco 19.05%
    Basil 18.89%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.1

    pKa est.
    5.8 (weak acid)

    Molecular weight
    989.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    6465°C

    Flash point

    • 389.19 ˚C est.

    Solubility expt.

    • Show good solubility but little stability in water

  • Synonyms

    • Bacillomycin
    • 9014-01-1
    • Subtilisins
    • ALK-enzyme
    • 3-[(3R,6R,9S,16S,19R,22S,25S)-3,9-bis(2-amino-2-oxoethyl)-16-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-13-octyl-2,5,8,11,15,18,21,24-octaoxo-1,4,7,10,14,17,20,23-octazabicyclo[23.3.0]octacosan-22-yl]propanoic acid
    • Alcalase
    • Bioprase
    • Extretex
    • Fungocin
    • Genenase
    • Nagarse
    • Bacillomycin R
    • Subtilisin BPN
    • Subtilisin NOVO
    • Bacillopeptidase A
    • Bacillopeptidase B
    • Subtilisin Carlsburg (Note: Commercial proteolytic enzymes are used in laundry detergents.)
    • Subtilisin Carlsburg [Note: Commercial proteolytic enzymes are used in laundry detergents.]
    • Subtilopeptidase A
    • Subtilopeptidase B
    • Subtilopeptidase C
    • Dafazyme PR B
    • Chirazyme P 1
    • Proteolytic enzymes
    • 3-((3R,6R,9S,16S,19R,22S,25S)-3,9-bis(2-amino-2-oxoethyl)-16-((1R)-1-hydroxyethyl)-19-(hydroxymethyl)-6-((4-hydroxyphenyl)methyl)-13-octyl-2,5,8,11,15,18,21,24-octaoxo-1,4,7,10,14,17,20,23-octazabicyclo(23.3.0)octacosan-22-yl)propanoic acid
    • Subtilisin carlsburg
    • Thermoase PC-10
    • Bioprotease B 10L
    • Subtilopeptidase BPN
    • Subtilopeptidase bpn'
    • Alkalase AF 2.4
    • RefChem:116239
    • Bacillus subtilis carlsberg
    • Bacillus subtilis Carlsburg
    • UNII-0ZP13EBC5Y
    • Subtilisin (9CI, ACGIH)
    • HSDB 7921
    • DTXSID00108797
    • EINECS 232-752-2
    • SP 266
    • Bacillus subtilis enzyme fermentation product
    • EC 232-752-2
    • E.C. 3.4.4.16
    • E.C. 3.4.21.14
    • 1395-21-7 9014-01-1
    • 1395-21-7; 9014-01-1
    • Protease
    • SCHEMBL29390244
    • Q4838953
    • 9014-01-1

  • Applications

    Bacillomycin (CAS 9014-01-1) is a cyclic lipopeptide produced by Bacillus with strong antifungal activity, used as a biological plant-protection agent in agriculture; it is also regarded as a biosurfactant with surface-active properties, evaluated for inclusion in formulations for agricultural and industrial applications to improve wetting and dispersion. Additional practical applications under study include its use in coatings and inks formulations and in polymer systems as a surface-active additive to enhance wettability and dispersibility, and it is being explored as an antifungal component in plant-protection formulations, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.12
    methanol 11.08
    isopropanol 0.68
    water 1.45
    ethyl acetate 0.92
    n-propanol 1.17
    acetone 2.54
    n-butanol 0.57
    acetonitrile 1.2
    DMF 39.58
    toluene 0.12
    isobutanol 0.4
    1,4-dioxane 3.24
    methyl acetate 1.88
    THF 4.37
    2-butanone 1.73
    n-pentanol 0.45
    sec-butanol 0.45
    n-hexane 0.02
    ethylene glycol 7.62
    NMP 49.86
    cyclohexane 0.02
    DMSO 37.78
    n-butyl acetate 0.45
    n-octanol 0.25
    chloroform 0.67
    n-propyl acetate 0.75
    acetic acid 29.1
    dichloromethane 0.89
    cyclohexanone 2.18
    propylene glycol 6.66
    isopropyl acetate 0.4
    DMAc 40.12
    2-ethoxyethanol 7.4
    isopentanol 0.25
    n-heptane 0.02
    ethyl formate 2.51
    1,2-dichloroethane 0.57
    n-hexanol 0.2
    2-methoxyethanol 19.99
    isobutyl acetate 0.28
    tetrachloromethane 0.13
    n-pentyl acetate 0.53
    transcutol 10.48
    n-heptanol 0.28
    ethylbenzene 0.08
    MIBK 0.28
    2-propoxyethanol 4.51
    tert-butanol 0.31
    MTBE 0.16
    2-butoxyethanol 3.58
    propionic acid 4.12
    o-xylene 0.09
    formic acid 71.93
    diethyl ether 0.34
    m-xylene 0.06
    p-xylene 0.12
    chlorobenzene 0.15
    dimethyl carbonate 3.63
    n-octane 0.01
    formamide 47.06
    cyclopentanone 5.72
    2-pentanone 0.89
    anisole 0.42
    cyclopentyl methyl ether 0.71
    gamma-butyrolactone 10.78
    1-methoxy-2-propanol 8.45
    pyridine 2.4
    3-pentanone 0.84
    furfural 15.39
    n-dodecane 0.01
    diethylene glycol 10.15
    diisopropyl ether 0.04
    tert-amyl alcohol 0.29
    acetylacetone 2.55
    n-hexadecane 0.01
    acetophenone 0.91
    methyl propionate 1.97
    isopentyl acetate 0.28
    trichloroethylene 1.48
    n-nonanol 0.26
    cyclohexanol 0.34
    benzyl alcohol 0.84
    2-ethylhexanol 0.1
    isooctanol 0.16
    dipropyl ether 0.28
    1,2-dichlorobenzene 0.17
    ethyl lactate 2.07
    propylene carbonate 4.04
    n-methylformamide 20.26
    2-pentanol 0.22
    n-pentane 0.01
    1-propoxy-2-propanol 2.19
    1-methoxy-2-propyl acetate 1.28
    2-(2-methoxypropoxy) propanol 2.79
    mesitylene 0.03
    ε-caprolactone 2.95
    p-cymene 0.04
    epichlorohydrin 4.82
    1,1,1-trichloroethane 0.2
    2-aminoethanol 6.73
    morpholine-4-carbaldehyde 36.69
    sulfolane 25.92
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.07
    n-hexyl acetate 0.5
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.7
    sec-butyl acetate 0.33
    tert-butyl acetate 0.3
    decalin 0.01
    glycerin 28.43
    diglyme 9.06
    acrylic acid 8.69
    isopropyl myristate 0.13
    n-butyric acid 2.4
    acetyl acetate 1.07
    di(2-ethylhexyl) phthalate 0.39
    ethyl propionate 0.78
    nitromethane 34.72
    1,2-diethoxyethane 1.01
    benzonitrile 0.5
    trioctyl phosphate 0.24
    1-bromopropane 0.16
    gamma-valerolactone 25.46
    n-decanol 0.17
    triethyl phosphate 0.46
    4-methyl-2-pentanol 0.09
    propionitrile 0.61
    vinylene carbonate 4.48
    1,1,2-trichlorotrifluoroethane 18.63
    DMS 1.26
    cumene 0.05
    2-octanol 0.14
    2-hexanone 0.7
    octyl acetate 0.29
    limonene 0.05
    1,2-dimethoxyethane 7.57
    ethyl orthosilicate 0.36
    tributyl phosphate 0.3
    diacetone alcohol 1.54
    N,N-dimethylaniline 0.39
    acrylonitrile 1.64
    aniline 0.5
    1,3-propanediol 5.91
    bromobenzene 0.1
    dibromomethane 0.31
    1,1,2,2-tetrachloroethane 1.25
    2-methyl-cyclohexyl acetate 0.33
    tetrabutyl urea 0.73
    diisobutyl methanol 0.04
    2-phenylethanol 0.42
    styrene 0.1
    dioctyl adipate 0.42
    dimethyl sulfate 9.72
    ethyl butyrate 0.53
    methyl lactate 7.26
    butyl lactate 1.48
    diethyl carbonate 0.44
    propanediol butyl ether 4.61
    triethyl orthoformate 0.61
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 1.11
    morpholine 4.64
    tert-butylamine 0.09
    n-dodecanol 0.1
    dimethoxymethane 8.89
    ethylene carbonate 2.51
    cyrene 6.76
    2-ethoxyethyl acetate 1.6
    2-ethylhexyl acetate 0.22
    1,2,4-trichlorobenzene 0.32
    4-methylpyridine 1.23
    dibutyl ether 0.21
    2,6-dimethyl-4-heptanol 0.04
    DEF 3.14
    dimethyl isosorbide 3.89
    tetrachloroethylene 0.97
    eugenol 1.84
    triacetin 1.82
    span 80 2.28
    1,4-butanediol 2.22
    1,1-dichloroethane 0.26
    2-methyl-1-pentanol 0.24
    methyl formate 15.96
    2-methyl-1-butanol 0.31
    n-decane 0.02
    butyronitrile 0.41
    3,7-dimethyl-1-octanol 0.1
    1-chlorooctane 0.06
    1-chlorotetradecane 0.02
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.86
    tetrahydropyran 0.74
    tert-amyl methyl ether 0.2
    2,5,8-trioxanonane 5.76
    1-hexene 0.08
    2-isopropoxyethanol 2.54
    2,2,2-trifluoroethanol 14.0
    methyl butyrate 1.23

    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