2,2,4-Trimethyl-1,3-pentanediol 1-isobutyrate

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  • Identifiers

    CAS number
    25265-77-4

    Molecular formula
    C12H24O3

    SMILES
    CC(C)C(C(C)(C)COC(=O)C(C)C)O

  • Odor profile

    Fruity 61.45%
    Sweet 39.09%
    Floral 34.73%
    Woody 32.27%
    Ethereal 27.13%
    Herbal 26.6%
    Tropical 24.36%
    Oily 23.87%
    Dry 23.56%
    Fermented 23.5%

    Scent© AI

  • Properties

    XLogP3-AA
    3.1

    Molecular weight
    216.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    238°C

    Flash point est.
    104.69 ˚C

  • Synonyms

    • Texanol
    • 25265-77-4
    • 77-68-9
    • Propanoic acid, 2-methyl-, 3-hydroxy-2,2,4-trimethylpentyl ester
    • 3-Hydroxy-2,2,4-trimethylpentyl isobutyrate
    • 2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate
    • Isobutyraldehyde trimer
    • (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate
    • 2,2,4-TRIMETHYL-1,3-PENTANEDIOL 1-ISOBUTYRATE
    • 1,3-Pentanediol, 2,2,4-trimethyl-, 1-isobutyrate
    • 9LJI14453C
    • EINECS 201-049-2
    • 2-Methyl-propanoic Acid 3-Hydroxy-2,2,4-trimethylpentyl Ester
    • 3-Hydroxy-2,2,4-trimethylpentyl 2-methylpropanoate
    • Isobutyric Acid 3-Hydroxy-2,2,4-trimethylpentyl Ester
    • (+/-)-2,2,4-TRIMETHYL-1,3-PENTANEDIOL 1-ISOBUTYRATE
    • 2,2,4-TRIMETHYL-1,3-PENTANEDIOL 1-ISOBUTYRATE, (+/-)-
    • ISOBUTYRIC ACID, 3-HYDROXY-2,2,4-TRIMETHYLPENTYL ESTER
    • UNII-9LJI14453C
    • Isobutyric Acid 3-Hydroxy-2,2,4-trimethylpentyl Ester; 2,2,4-Trimethyl-1,3-pentanediol 1-Isobutyrate; 2,2,4-Trimethyl-1,3-pentanediol 1-Isobutyrate; 3-Hydroxy-2,2,4-trimethylpentyl Isobutyrate; Isobutyraldehyde Trimer
    • component of Texanol
    • MFCD00148967
    • DSSTox_CID_7857
    • DSSTox_RID_78592
    • DSSTox_GSID_27857
    • SCHEMBL56321
    • CHEMBL3184970
    • DTXSID10872295
    • CHEBI:229355
    • AAA07768
    • Tox21_200148
    • AKOS015900105
    • CS-W014835
    • NCGC00164419-01
    • NCGC00248541-01
    • NCGC00257702-01
    • LS-14159
    • 3-hydroxy-2,2,4-trimethylpentylisobutyrate
    • CAS-25265-77-4
    • DB-228221
    • I0405
    • NS00008484
    • 3-hydroxy-2,2,4-trimethylpentyl 2-methylpropionate
    • Q27272708
    • Isobutyric acid 2,2,4-trimethylpentane-1,3-diol ester
    • 1185060-32-5
    • 201-049-2
    • 3-Hydroxy-2,2,4-trimethylpentyl Isobutyrate (contains ca. 40% 2,2,4-Trimethyl-1,3-pentanediol 3-monoisobutyrate)

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1897.71
    methanol 2254.77
    isopropanol 1398.94
    water 10.45
    ethyl acetate 999.62
    n-propanol 1294.3
    acetone 999.7
    n-butanol 1321.35
    acetonitrile 840.79
    DMF 1467.03
    toluene 547.52
    isobutanol 1043.8
    1,4-dioxane 1620.59
    methyl acetate 852.4
    THF 1905.03
    2-butanone 871.04
    n-pentanol 956.63
    sec-butanol 1307.66
    n-hexane 246.4
    ethylene glycol 294.93
    NMP 1286.28
    cyclohexane 285.07
    DMSO 990.72
    n-butyl acetate 1044.46
    n-octanol 566.32
    chloroform 2582.92
    n-propyl acetate 739.68
    acetic acid 1838.98
    dichloromethane 1719.26
    cyclohexanone 1280.72
    propylene glycol 474.75
    isopropyl acetate 784.89
    DMAc 1294.81
    2-ethoxyethanol 1181.18
    isopentanol 1234.39
    n-heptane 140.63
    ethyl formate 828.58
    1,2-dichloroethane 1050.65
    n-hexanol 1127.37
    2-methoxyethanol 1718.29
    isobutyl acetate 541.87
    tetrachloromethane 632.56
    n-pentyl acetate 674.85
    transcutol 2523.44
    n-heptanol 630.85
    ethylbenzene 408.46
    MIBK 685.56
    2-propoxyethanol 1304.09
    tert-butanol 1893.11
    MTBE 1545.85
    2-butoxyethanol 951.32
    propionic acid 916.95
    o-xylene 438.99
    formic acid 933.91
    diethyl ether 1044.14
    m-xylene 432.94
    p-xylene 611.46
    chlorobenzene 634.43
    dimethyl carbonate 326.72
    n-octane 60.38
    formamide 970.17
    cyclopentanone 1157.12
    2-pentanone 873.54
    anisole 703.71
    cyclopentyl methyl ether 1034.91
    gamma-butyrolactone 1374.8
    1-methoxy-2-propanol 1264.46
    pyridine 998.0
    3-pentanone 585.48
    furfural 1306.69
    n-dodecane 35.88
    diethylene glycol 822.31
    diisopropyl ether 473.47
    tert-amyl alcohol 1718.16
    acetylacetone 844.78
    n-hexadecane 39.82
    acetophenone 676.63
    methyl propionate 676.08
    isopentyl acetate 1052.71
    trichloroethylene 2167.57
    n-nonanol 482.75
    cyclohexanol 1037.53
    benzyl alcohol 620.54
    2-ethylhexanol 735.63
    isooctanol 532.56
    dipropyl ether 603.84
    1,2-dichlorobenzene 678.19
    ethyl lactate 401.13
    propylene carbonate 982.41
    n-methylformamide 989.5
    2-pentanol 1020.63
    n-pentane 206.26
    1-propoxy-2-propanol 1018.97
    1-methoxy-2-propyl acetate 866.91
    2-(2-methoxypropoxy) propanol 640.16
    mesitylene 317.2
    ε-caprolactone 1267.41
    p-cymene 316.36
    epichlorohydrin 1500.11
    1,1,1-trichloroethane 1430.59
    2-aminoethanol 739.14
    morpholine-4-carbaldehyde 1510.88
    sulfolane 1292.38
    2,2,4-trimethylpentane 162.98
    2-methyltetrahydrofuran 1523.12
    n-hexyl acetate 898.98
    isooctane 118.73
    2-(2-butoxyethoxy)ethanol 976.35
    sec-butyl acetate 596.77
    tert-butyl acetate 930.83
    decalin 173.45
    glycerin 535.22
    diglyme 1569.36
    acrylic acid 787.01
    isopropyl myristate 283.96
    n-butyric acid 1432.78
    acetyl acetate 666.9
    di(2-ethylhexyl) phthalate 302.57
    ethyl propionate 592.22
    nitromethane 1757.72
    1,2-diethoxyethane 857.46
    benzonitrile 733.37
    trioctyl phosphate 243.33
    1-bromopropane 771.35
    gamma-valerolactone 1729.18
    n-decanol 321.66
    triethyl phosphate 305.98
    4-methyl-2-pentanol 662.51
    propionitrile 690.24
    vinylene carbonate 888.52
    1,1,2-trichlorotrifluoroethane 1362.19
    DMS 495.15
    cumene 331.91
    2-octanol 450.38
    2-hexanone 712.67
    octyl acetate 388.47
    limonene 466.6
    1,2-dimethoxyethane 1603.31
    ethyl orthosilicate 355.17
    tributyl phosphate 287.5
    diacetone alcohol 993.01
    N,N-dimethylaniline 527.16
    acrylonitrile 696.97
    aniline 634.9
    1,3-propanediol 1099.0
    bromobenzene 652.4
    dibromomethane 1295.97
    1,1,2,2-tetrachloroethane 1946.17
    2-methyl-cyclohexyl acetate 604.93
    tetrabutyl urea 308.54
    diisobutyl methanol 408.99
    2-phenylethanol 676.01
    styrene 445.44
    dioctyl adipate 380.15
    dimethyl sulfate 483.45
    ethyl butyrate 655.04
    methyl lactate 412.23
    butyl lactate 575.69
    diethyl carbonate 445.65
    propanediol butyl ether 802.24
    triethyl orthoformate 535.89
    p-tert-butyltoluene 318.56
    methyl 4-tert-butylbenzoate 573.33
    morpholine 1938.45
    tert-butylamine 1388.93
    n-dodecanol 225.43
    dimethoxymethane 953.21
    ethylene carbonate 788.51
    cyrene 563.57
    2-ethoxyethyl acetate 739.1
    2-ethylhexyl acetate 825.66
    1,2,4-trichlorobenzene 827.05
    4-methylpyridine 1155.68
    dibutyl ether 480.47
    2,6-dimethyl-4-heptanol 408.99
    DEF 1016.17
    dimethyl isosorbide 926.49
    tetrachloroethylene 1371.83
    eugenol 549.2
    triacetin 623.23
    span 80 605.16
    1,4-butanediol 494.07
    1,1-dichloroethane 1309.6
    2-methyl-1-pentanol 930.43
    methyl formate 789.07
    2-methyl-1-butanol 1128.24
    n-decane 72.3
    butyronitrile 913.25
    3,7-dimethyl-1-octanol 563.85
    1-chlorooctane 322.26
    1-chlorotetradecane 101.97
    n-nonane 74.98
    undecane 47.68
    tert-butylcyclohexane 185.87
    cyclooctane 104.29
    cyclopentanol 958.74
    tetrahydropyran 1523.47
    tert-amyl methyl ether 1095.25
    2,5,8-trioxanonane 891.43
    1-hexene 595.69
    2-isopropoxyethanol 836.21
    2,2,2-trifluoroethanol 665.51
    methyl butyrate 848.77

    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