10-deacetylbaccatin III

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  • Identifiers

    CAS number
    32981-86-5

    Molecular formula
    C29H36O10

    SMILES
    CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 57.33%
    Sweet 38.62%
    Vanilla 25.95%
    Woody 24.98%
    Milky 22.11%
    Balsamic 21.97%
    Spicy 20.99%
    Creamy 20.91%
    Powdery 20.01%
    Cooling 19.5%

     

    Flavor
    Bitter 90.35%
    Bland 26.16%
    Odorless 24.41%
    Sweet-like 23.31%
    Cedarleaf 20.69%
    Parsley 19.59%
    Fenugreek 19.48%
    Ripe apricot 19.42%
    Cotton candy 19.25%
    Extremely sweet 19.23%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    5.29 (weak acid)

    Molecular weight
    544.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    1282°C

    Flash point

    • 249.94 ˚C est.

  • Synonyms

    • 10-Deacetylbaccatin III
    • 32981-86-5
    • 10-Deacetylbaccatine III
    • UNII-4K6EWW2Z45
    • 10-DB III
    • CHEBI:18193
    • 10-DEACETYL-BACCATIN III
    • 10.BETA.-DEACETYLBACCATIN III
    • NSC 251677
    • NSC-251677
    • 5beta,20-epoxy-1,7beta,10beta,13alpha-tetrahydroxy-9-oxotax-11-ene-2alpha,4alpha-diyl 4-acetate 2-benzoate
    • [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
    • 7,11-METHANO-5H-CYCLODECA(3,4)BENZ(1,2-B)OXET-5-ONE, 12B-(ACETYLOXY)-12-(BENZOYLOXY)-1,2A,3,4,4A,6,9,10,11,12,12A,12B-DODECAHYDRO-4,6,9,11-TETRAHYDROXY-4A,8,13,13-TETRAMETHYL-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)
    • ((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate
    • 4-(Acetyloxy)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.0,.0,)heptadec-13-en-2-yl benzoic acid
    • 4-(Acetyloxy)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-2-yl benzoic acid
    • RefChem:77459
    • 10-Deacetyl-baccatine III
    • 10BETA-DEACETYLBACCATIN III
    • 7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2aR-(2aalpha,4beta,4aalpha,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-
    • 10-Deacetylbaccatin
    • zoate
    • Docetaxel EP Impurity E
    • 10-Deacetyl baccatin III
    • MFCD09027979
    • 4K6EWW2Z45
    • 10-O-Deacetylbaccatin III
    • 10-DAB (10-Deacetylbaccatin)
    • C29H36O10
    • (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-12b-acetoxy-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1h-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl ben
    • (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate
    • 10-DAB III
    • 10-DEACETYLBACCATIN-III
    • 10-DAB
    • 10-DeacetylbaccatinIII
    • Docetaxel impurity E CRS
    • 10-deactyl baccatin III
    • 10-Deacetyl Baccatin lll
    • 10-Deacetyl baccatine III
    • SCHEMBL33495
    • MLS006011993
    • Baccatin III, 10-Deacetyl-
    • CHEMBL393912
    • orb1306138
    • DTXSID80865659
    • EX-A3597
    • 10-Deacetylbaccatin III (Standard)
    • HY-16565R
    • s2409
    • AKOS025401509
    • CCG-269977
    • EBC-617262
    • FD11737
    • NCGC00346660-02
    • 7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-
    • AC-20218
    • HY-16565
    • PD012455
    • SMR004703546
    • D4148
    • NS00015516
    • F12951
    • AB01566852_01
    • F787564
    • Q163856
    • BRD-K96631475-001-02-4
    • BRD-K96631475-001-04-0
    • 10-Deacetylbaccatin III from Taxus baccata, >=95% (HPLC)
    • (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
    • (2AR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methan
    • [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetoxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
    • 4-(Acetyloxy)-1,7beta,10beta,13alpha-tetrahydroxy-9-oxo-4alpha,5beta-5,20-epoxytax-11-en-2alpha-yl benzoate
    • 32981-86-5

  • Applications

    10-deacetylbaccatin III (CAS 32981-86-5) is a key intermediate in pharmaceuticals, used in semi-synthetic paclitaxel production to supply taxane-based anticancer therapies. It also supports chemical synthesis and medicinal chemistry research by enabling the exploration and analogue development of taxane scaffolds, and it underpins process development and manufacturing scale-up for taxane intermediates. Additionally, it serves in academic and industrial R&D for taxane-focused drug discovery and may function as a reference material for analytical quality control in taxane analysis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 77.29
    methanol 202.45
    isopropanol 35.54
    water 1.7
    ethyl acetate 28.26
    n-propanol 45.62
    acetone 162.53
    n-butanol 21.99
    acetonitrile 40.58
    DMF 536.99
    toluene 5.89
    isobutanol 17.96
    1,4-dioxane 140.03
    methyl acetate 50.11
    THF 312.25
    2-butanone 61.3
    n-pentanol 17.62
    sec-butanol 14.38
    n-hexane 0.41
    ethylene glycol 76.38
    NMP 343.12
    cyclohexane 0.83
    DMSO 691.94
    n-butyl acetate 11.2
    n-octanol 5.65
    chloroform 51.54
    n-propyl acetate 17.44
    acetic acid 331.85
    dichloromethane 50.77
    cyclohexanone 81.41
    propylene glycol 52.51
    isopropyl acetate 14.53
    DMAc 327.47
    2-ethoxyethanol 101.13
    isopentanol 10.96
    n-heptane 0.35
    ethyl formate 41.29
    1,2-dichloroethane 35.8
    n-hexanol 10.85
    2-methoxyethanol 234.49
    isobutyl acetate 7.55
    tetrachloromethane 6.75
    n-pentyl acetate 10.37
    transcutol 49.91
    n-heptanol 7.88
    ethylbenzene 2.56
    MIBK 14.51
    2-propoxyethanol 76.62
    tert-butanol 19.23
    MTBE 7.22
    2-butoxyethanol 34.95
    propionic acid 59.65
    o-xylene 3.4
    formic acid 258.58
    diethyl ether 17.76
    m-xylene 3.09
    p-xylene 3.63
    chlorobenzene 8.36
    dimethyl carbonate 69.36
    n-octane 0.22
    formamide 271.66
    cyclopentanone 186.13
    2-pentanone 34.52
    anisole 12.35
    cyclopentyl methyl ether 32.32
    gamma-butyrolactone 215.51
    1-methoxy-2-propanol 110.64
    pyridine 69.36
    3-pentanone 25.5
    furfural 117.94
    n-dodecane 0.16
    diethylene glycol 105.17
    diisopropyl ether 2.41
    tert-amyl alcohol 10.21
    acetylacetone 67.45
    n-hexadecane 0.19
    acetophenone 18.07
    methyl propionate 46.27
    isopentyl acetate 7.56
    trichloroethylene 67.1
    n-nonanol 5.7
    cyclohexanol 13.71
    benzyl alcohol 21.14
    2-ethylhexanol 3.83
    isooctanol 4.9
    dipropyl ether 7.68
    1,2-dichlorobenzene 7.47
    ethyl lactate 19.4
    propylene carbonate 54.33
    n-methylformamide 233.24
    2-pentanol 7.63
    n-pentane 0.46
    1-propoxy-2-propanol 31.2
    1-methoxy-2-propyl acetate 23.64
    2-(2-methoxypropoxy) propanol 19.9
    mesitylene 1.7
    ε-caprolactone 63.67
    p-cymene 1.58
    epichlorohydrin 160.21
    1,1,1-trichloroethane 17.25
    2-aminoethanol 87.69
    morpholine-4-carbaldehyde 284.49
    sulfolane 301.31
    2,2,4-trimethylpentane 0.17
    2-methyltetrahydrofuran 53.82
    n-hexyl acetate 10.85
    isooctane 0.12
    2-(2-butoxyethoxy)ethanol 29.92
    sec-butyl acetate 7.32
    tert-butyl acetate 12.21
    decalin 0.37
    glycerin 119.16
    diglyme 60.27
    acrylic acid 93.36
    isopropyl myristate 3.34
    n-butyric acid 47.23
    acetyl acetate 30.42
    di(2-ethylhexyl) phthalate 6.75
    ethyl propionate 14.99
    nitromethane 396.41
    1,2-diethoxyethane 14.65
    benzonitrile 14.85
    trioctyl phosphate 5.23
    1-bromopropane 9.53
    gamma-valerolactone 306.33
    n-decanol 3.66
    triethyl phosphate 6.07
    4-methyl-2-pentanol 4.13
    propionitrile 23.66
    vinylene carbonate 59.04
    1,1,2-trichlorotrifluoroethane 149.46
    DMS 17.47
    cumene 1.62
    2-octanol 3.81
    2-hexanone 20.88
    octyl acetate 6.03
    limonene 2.32
    1,2-dimethoxyethane 110.8
    ethyl orthosilicate 5.28
    tributyl phosphate 4.72
    diacetone alcohol 31.14
    N,N-dimethylaniline 10.04
    acrylonitrile 45.84
    aniline 16.77
    1,3-propanediol 88.38
    bromobenzene 6.08
    dibromomethane 25.63
    1,1,2,2-tetrachloroethane 50.83
    2-methyl-cyclohexyl acetate 8.54
    tetrabutyl urea 9.36
    diisobutyl methanol 2.12
    2-phenylethanol 15.68
    styrene 3.45
    dioctyl adipate 7.91
    dimethyl sulfate 122.88
    ethyl butyrate 8.93
    methyl lactate 60.57
    butyl lactate 13.06
    diethyl carbonate 6.99
    propanediol butyl ether 27.96
    triethyl orthoformate 7.4
    p-tert-butyltoluene 1.43
    methyl 4-tert-butylbenzoate 15.7
    morpholine 160.8
    tert-butylamine 5.37
    n-dodecanol 2.34
    dimethoxymethane 221.91
    ethylene carbonate 46.89
    cyrene 51.92
    2-ethoxyethyl acetate 21.96
    2-ethylhexyl acetate 5.68
    1,2,4-trichlorobenzene 12.04
    4-methylpyridine 37.23
    dibutyl ether 3.45
    2,6-dimethyl-4-heptanol 2.12
    DEF 53.34
    dimethyl isosorbide 38.75
    tetrachloroethylene 34.73
    eugenol 19.27
    triacetin 18.15
    span 80 18.82
    1,4-butanediol 38.46
    1,1-dichloroethane 21.02
    2-methyl-1-pentanol 8.25
    methyl formate 189.94
    2-methyl-1-butanol 10.03
    n-decane 0.33
    butyronitrile 16.16
    3,7-dimethyl-1-octanol 3.19
    1-chlorooctane 1.77
    1-chlorotetradecane 0.65
    n-nonane 0.27
    undecane 0.22
    tert-butylcyclohexane 0.25
    cyclooctane 0.25
    cyclopentanol 35.48
    tetrahydropyran 52.53
    tert-amyl methyl ether 6.01
    2,5,8-trioxanonane 39.46
    1-hexene 1.91
    2-isopropoxyethanol 39.4
    2,2,2-trifluoroethanol 118.5
    methyl butyrate 20.94

    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