2,2,4-Trimethyl-1-pentanol

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  • Identifiers

    CAS number
    123-44-4

    Molecular formula
    C8H18O

    SMILES
    CC(C)CC(C)(C)CO

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Herbal 50.06%
    Camphoreous 49.07%
    Woody 43.18%
    Mint 42.52%
    Fermented 40.76%
    Green 34.51%
    Ethereal 32.5%
    Fresh 32.49%
    Oily 30.59%
    Earthy 28.45%

     

    Flavor
    Green 49.93%
    Earthy 30.32%
    Floral 29.34%
    Oily 28.12%
    Pungent 26.98%
    Fruity 26.28%
    Mild 24.85%
    Musty 22.92%
    Yeasty 22.51%
    Ethereal 22.5%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    9.4 (weak base)

    Molecular weight
    130.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    170°C

    Flash point

    • 59.86 ˚C est.

  • Synonyms

    • 2,2,4-TRIMETHYL-1-PENTANOL
    • 2,2,4-Trimethylpentan-1-ol
    • 123-44-4
    • 1-Pentanol, 2,2,4-trimethyl-
    • 2,2,4-Trimethylpentanol
    • DIISOPROPYL METHYL CARBINOL
    • NSC 35410
    • EINECS 204-628-8
    • IX60R7GK8R
    • BRN 1697386
    • AI3-26041
    • NSC-35410
    • DTXSID6073158
    • 4-01-00-01795 (Beilstein Handbook Reference)
    • 2,2,4Trimethylpentanol
    • RefChem:440720
    • 2,2,4Trimethylpentan1ol
    • 1Pentanol, 2,2,4trimethyl
    • DTXCID1033793
    • 1331-40-4
    • 2.2.4-TRIMETHYL-1-PENTANOL
    • 2,4-Trimethylpentanol
    • UNII-IX60R7GK8R
    • 2,4-Trimethyl-1-pentanol
    • 1-Pentanol,2,4-trimethyl-
    • SCHEMBL104641
    • SCHEMBL525545
    • Pentanol, 2,2,4-trimethyl-
    • SCHEMBL9407874
    • SCHEMBL9638982
    • SCHEMBL10589830
    • SCHEMBL15546776
    • NSC35410
    • SBB061316
    • AKOS006229221
    • NS00024013
    • ST45026873
    • EN300-1247822
    • WLN: Q1X1 & 1 & 1Y1 & 1
    • F8884-2044
    • InChI=1/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H
    • 123-44-4

  • Applications

    2,2,4-Trimethyl-1-pentanol (CAS 123-44-4) is a branched aliphatic alcohol that serves as an intermediate for the synthesis of esters and fragrance-related compounds. In perfumery and fragrance applications it acts as a component or precursor for aroma chemicals. In cosmetics and personal care it can function as a solvent or co-solvent and may be used as a carrier for fragrance ingredients. In household products and cleaners it provides solvent capabilities and helps deliver fragrance. In industrial manufacturing it is employed as an intermediate for specialty esters, plasticizers, and other additives, and can participate in polymer, resin, and adhesive formulations. In coatings, inks, and adhesives it serves as a processing solvent or ester precursor for resin modification. Use is subject to regulatory limits and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 445.17
    methanol 546.88
    isopropanol 414.92
    water 2.13
    ethyl acetate 210.33
    n-propanol 417.19
    acetone 202.79
    n-butanol 444.94
    acetonitrile 149.59
    DMF 168.69
    toluene 111.88
    isobutanol 349.41
    1,4-dioxane 392.91
    methyl acetate 185.59
    THF 705.54
    2-butanone 225.66
    n-pentanol 267.92
    sec-butanol 381.33
    n-hexane 180.92
    ethylene glycol 122.51
    NMP 256.74
    cyclohexane 136.58
    DMSO 161.25
    n-butyl acetate 500.59
    n-octanol 345.22
    chloroform 471.76
    n-propyl acetate 178.19
    acetic acid 271.64
    dichloromethane 283.42
    cyclohexanone 356.24
    propylene glycol 195.02
    isopropyl acetate 190.89
    DMAc 171.04
    2-ethoxyethanol 263.65
    isopentanol 416.65
    n-heptane 236.04
    ethyl formate 144.97
    1,2-dichloroethane 195.63
    n-hexanol 811.62
    2-methoxyethanol 400.3
    isobutyl acetate 171.01
    tetrachloromethane 181.51
    n-pentyl acetate 244.64
    transcutol 712.28
    n-heptanol 379.56
    ethylbenzene 98.4
    MIBK 222.09
    2-propoxyethanol 719.27
    tert-butanol 608.81
    MTBE 507.78
    2-butoxyethanol 422.52
    propionic acid 248.69
    o-xylene 106.68
    formic acid 108.24
    diethyl ether 332.05
    m-xylene 125.16
    p-xylene 127.95
    chlorobenzene 138.28
    dimethyl carbonate 52.51
    n-octane 75.78
    formamide 60.82
    cyclopentanone 358.55
    2-pentanone 241.18
    anisole 162.41
    cyclopentyl methyl ether 382.08
    gamma-butyrolactone 347.31
    1-methoxy-2-propanol 354.93
    pyridine 181.01
    3-pentanone 164.12
    furfural 279.2
    n-dodecane 46.23
    diethylene glycol 381.76
    diisopropyl ether 201.18
    tert-amyl alcohol 523.59
    acetylacetone 169.4
    n-hexadecane 49.65
    acetophenone 131.71
    methyl propionate 150.09
    isopentyl acetate 492.06
    trichloroethylene 346.89
    n-nonanol 281.3
    cyclohexanol 367.41
    benzyl alcohol 131.86
    2-ethylhexanol 532.57
    isooctanol 310.22
    dipropyl ether 463.31
    1,2-dichlorobenzene 151.25
    ethyl lactate 119.81
    propylene carbonate 239.76
    n-methylformamide 120.18
    2-pentanol 355.03
    n-pentane 145.78
    1-propoxy-2-propanol 661.81
    1-methoxy-2-propyl acetate 361.81
    2-(2-methoxypropoxy) propanol 296.02
    mesitylene 111.13
    ε-caprolactone 330.06
    p-cymene 163.26
    epichlorohydrin 346.06
    1,1,1-trichloroethane 301.58
    2-aminoethanol 244.56
    morpholine-4-carbaldehyde 297.67
    sulfolane 369.9
    2,2,4-trimethylpentane 100.8
    2-methyltetrahydrofuran 550.41
    n-hexyl acetate 366.65
    isooctane 108.34
    2-(2-butoxyethoxy)ethanol 425.76
    sec-butyl acetate 163.02
    tert-butyl acetate 299.47
    decalin 84.41
    glycerin 219.5
    diglyme 528.31
    acrylic acid 175.91
    isopropyl myristate 163.25
    n-butyric acid 364.46
    acetyl acetate 116.94
    di(2-ethylhexyl) phthalate 148.34
    ethyl propionate 150.8
    nitromethane 180.33
    1,2-diethoxyethane 301.31
    benzonitrile 164.3
    trioctyl phosphate 139.83
    1-bromopropane 244.78
    gamma-valerolactone 426.8
    n-decanol 209.59
    triethyl phosphate 129.4
    4-methyl-2-pentanol 286.7
    propionitrile 209.59
    vinylene carbonate 188.84
    1,1,2-trichlorotrifluoroethane 288.33
    DMS 140.38
    cumene 101.88
    2-octanol 258.52
    2-hexanone 223.86
    octyl acetate 198.19
    limonene 271.38
    1,2-dimethoxyethane 343.9
    ethyl orthosilicate 155.62
    tributyl phosphate 145.92
    diacetone alcohol 333.02
    N,N-dimethylaniline 129.76
    acrylonitrile 163.32
    aniline 128.93
    1,3-propanediol 303.51
    bromobenzene 139.9
    dibromomethane 264.34
    1,1,2,2-tetrachloroethane 339.3
    2-methyl-cyclohexyl acetate 293.16
    tetrabutyl urea 158.38
    diisobutyl methanol 329.38
    2-phenylethanol 262.03
    styrene 91.96
    dioctyl adipate 176.62
    dimethyl sulfate 78.94
    ethyl butyrate 287.1
    methyl lactate 117.65
    butyl lactate 225.66
    diethyl carbonate 162.98
    propanediol butyl ether 365.16
    triethyl orthoformate 247.29
    p-tert-butyltoluene 177.73
    methyl 4-tert-butylbenzoate 228.39
    morpholine 440.5
    tert-butylamine 515.21
    n-dodecanol 163.21
    dimethoxymethane 172.97
    ethylene carbonate 163.97
    cyrene 213.13
    2-ethoxyethyl acetate 221.4
    2-ethylhexyl acetate 392.74
    1,2,4-trichlorobenzene 170.11
    4-methylpyridine 192.21
    dibutyl ether 278.35
    2,6-dimethyl-4-heptanol 329.38
    DEF 201.91
    dimethyl isosorbide 440.98
    tetrachloroethylene 257.84
    eugenol 219.6
    triacetin 202.81
    span 80 338.31
    1,4-butanediol 136.68
    1,1-dichloroethane 262.41
    2-methyl-1-pentanol 266.15
    methyl formate 93.45
    2-methyl-1-butanol 363.6
    n-decane 82.86
    butyronitrile 272.12
    3,7-dimethyl-1-octanol 344.49
    1-chlorooctane 205.99
    1-chlorotetradecane 85.16
    n-nonane 91.09
    undecane 58.5
    tert-butylcyclohexane 126.2
    cyclooctane 74.47
    cyclopentanol 341.69
    tetrahydropyran 475.29
    tert-amyl methyl ether 378.46
    2,5,8-trioxanonane 364.97
    1-hexene 281.47
    2-isopropoxyethanol 234.13
    2,2,2-trifluoroethanol 90.35
    methyl butyrate 190.12

    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