3,5,5-Trimethyl-1-hexanol

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    3452-97-9

    Molecular formula
    C9H20O

    SMILES
    CC(CCO)CC(C)(C)C

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

    Retention indicies (RI)

    • Carbowax: 1480.0

  • Odor profile

    Green 76.23%
    Woody 70.08%
    Floral 69.49%
    Herbal 57.83%
    Oily 47.88%
    Rose 46.78%
    Camphoreous 42.35%
    Mint 41.92%
    Earthy 41.52%
    Citrus 41.37%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    9.03 (weak base)

    Molecular weight
    144.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • -70 °C

    Boiling point

    • 193-202 °C

    Flash point est.
    80.32 ˚C

    Flash point expt.

    • 93 °C o.c.

    Solubility expt.

    • Solubility in water at 20 °C: none
    • insoluble in water; soluble in alcohol, acetone and ether

  • Synonyms

    • 3,5,5-Trimethylhexan-1-ol
    • 3,5,5-Trimethyl-1-hexanol
    • 3452-97-9
    • Nonylol
    • 3,5,5-Trimethylhexanol
    • 1-Hexanol, 3,5,5-trimethyl-
    • i-Nonyl alcohol
    • 3,5,5-Trimethylhexyl alcohol
    • Trimethylhexyl alcohol
    • Caswell No. 892A
    • FEMA No. 3324
    • 3,5,5-trimethyl hexanol
    • UNII-O5KUD6I57K
    • O5KUD6I57K
    • DTXSID7029661
    • EINECS 222-376-7
    • NSC 83151
    • NSC 97226
    • NSC-83151
    • NSC-97226
    • EPA Pesticide Chemical Code 492200
    • 3,5,5-Trimethyl n-hexanol
    • AI3-22142
    • DTXCID309661
    • EC 222-376-7
    • 3,5-Trimethylhexanol
    • 3,5,5-TRIMETHYL-1-HEXANOL [FHFI]
    • 3,5-Trimethyl-1-hexanol
    • 1-Hexanol,5,5-trimethyl-
    • CAS-3452-97-9
    • iNonyl alcohol
    • MFCD00036138
    • (+/-)-3,5,5-Trimethyl-1-hexanol
    • Alphao 920
    • 3,5,5Trimethylhexanol
    • 3,5,5Trimethyl hexanol
    • 3,5,5Trimethylhexan1ol
    • 3,5,5Trimethylhexane1ol
    • 3,5,5 trimethyl hexanol
    • 1Hexanol, 3,5,5trimethyl
    • NCIOpen2_001207
    • SCHEMBL21394
    • 3,5,5-Trimethylhexylalcohol
    • 3,5,5Trimethylhexyl alcohol
    • 3.5.5-Trimethyl-1-hexanol
    • 3,5,5-Trimethyl-hexan-1-ol
    • CHEMBL3187919
    • CHEBI:178388
    • 3,5,5Trimethylhexane1ol (French)
    • NSC83151
    • NSC97226
    • Tox21_202260
    • Tox21_303600
    • LMFA05000625
    • AKOS009156969
    • DS-6469
    • 3,5,5-Trimethyl-1-hexanol, >=85%
    • NCGC00249200-01
    • NCGC00257325-01
    • NCGC00259809-01
    • CS-0154047
    • NS00002021
    • T0596
    • E77234
    • 3,5,5-Trimethyl-1-hexanol, technical grade, 85%
    • Q2091382

  • Applications

    3,5,5-Trimethyl-1-hexanol (CAS 3452-97-9) is a branched primary alcohol widely employed as an intermediate for esterification to produce soft-scented fragrance esters used in perfumes and flavor formulations, as a chain-modifying component in polyurethane and polyacrylate resins to enhance flexibility and chemical resistance, as a friction-reducing and anti-wear additive in engine lubricants, as a specialty solvent that improves resin and pigment solubility in high-grade coatings, as a building block in the synthesis of pharmaceuticals and agrochemicals requiring a branched C9 moiety, and as a research reagent for studying the chemical behavior of long-chain branched alcohols in academic and industrial laboratories.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 684.12
    methanol 603.55
    isopropanol 681.71
    water 1.2
    ethyl acetate 406.87
    n-propanol 693.8
    acetone 455.56
    n-butanol 762.5
    acetonitrile 326.38
    DMF 334.82
    toluene 165.71
    isobutanol 593.56
    1,4-dioxane 747.06
    methyl acetate 317.32
    THF 1606.18
    2-butanone 410.59
    n-pentanol 344.56
    sec-butanol 597.63
    n-hexane 238.54
    ethylene glycol 134.86
    NMP 558.32
    cyclohexane 325.05
    DMSO 367.96
    n-butyl acetate 789.43
    n-octanol 461.49
    chloroform 772.81
    n-propyl acetate 276.84
    acetic acid 501.97
    dichloromethane 566.8
    cyclohexanone 846.81
    propylene glycol 305.35
    isopropyl acetate 310.15
    DMAc 257.01
    2-ethoxyethanol 292.58
    isopentanol 603.98
    n-heptane 404.66
    ethyl formate 291.91
    1,2-dichloroethane 345.66
    n-hexanol 1202.01
    2-methoxyethanol 611.81
    isobutyl acetate 228.5
    tetrachloromethane 230.9
    n-pentyl acetate 331.53
    transcutol 984.69
    n-heptanol 491.02
    ethylbenzene 120.84
    MIBK 310.7
    2-propoxyethanol 967.44
    tert-butanol 980.33
    MTBE 667.26
    2-butoxyethanol 493.52
    propionic acid 433.78
    o-xylene 147.83
    formic acid 122.82
    diethyl ether 508.24
    m-xylene 188.16
    p-xylene 164.18
    chlorobenzene 219.77
    dimethyl carbonate 102.21
    n-octane 105.8
    formamide 93.69
    cyclopentanone 823.52
    2-pentanone 410.96
    anisole 198.2
    cyclopentyl methyl ether 711.38
    gamma-butyrolactone 827.61
    1-methoxy-2-propanol 561.86
    pyridine 318.8
    3-pentanone 285.09
    furfural 511.21
    n-dodecane 65.85
    diethylene glycol 461.62
    diisopropyl ether 250.23
    tert-amyl alcohol 691.98
    acetylacetone 324.97
    n-hexadecane 73.38
    acetophenone 173.97
    methyl propionate 289.13
    isopentyl acetate 716.53
    trichloroethylene 586.79
    n-nonanol 377.82
    cyclohexanol 741.92
    benzyl alcohol 153.84
    2-ethylhexanol 776.08
    isooctanol 367.36
    dipropyl ether 766.62
    1,2-dichlorobenzene 224.02
    ethyl lactate 160.73
    propylene carbonate 528.86
    n-methylformamide 226.67
    2-pentanol 517.5
    n-pentane 234.28
    1-propoxy-2-propanol 926.92
    1-methoxy-2-propyl acetate 563.82
    2-(2-methoxypropoxy) propanol 412.36
    mesitylene 156.43
    ε-caprolactone 699.76
    p-cymene 230.08
    epichlorohydrin 677.97
    1,1,1-trichloroethane 477.66
    2-aminoethanol 311.47
    morpholine-4-carbaldehyde 544.03
    sulfolane 919.4
    2,2,4-trimethylpentane 133.49
    2-methyltetrahydrofuran 1146.19
    n-hexyl acetate 552.54
    isooctane 128.44
    2-(2-butoxyethoxy)ethanol 562.25
    sec-butyl acetate 211.35
    tert-butyl acetate 435.78
    decalin 119.82
    glycerin 325.4
    diglyme 716.29
    acrylic acid 285.94
    isopropyl myristate 255.16
    n-butyric acid 716.31
    acetyl acetate 230.37
    di(2-ethylhexyl) phthalate 218.8
    ethyl propionate 246.2
    nitromethane 405.48
    1,2-diethoxyethane 427.09
    benzonitrile 229.62
    trioctyl phosphate 214.44
    1-bromopropane 423.3
    gamma-valerolactone 903.85
    n-decanol 279.3
    triethyl phosphate 202.0
    4-methyl-2-pentanol 336.7
    propionitrile 363.01
    vinylene carbonate 367.45
    1,1,2-trichlorotrifluoroethane 474.39
    DMS 228.61
    cumene 116.83
    2-octanol 302.89
    2-hexanone 313.19
    octyl acetate 310.61
    limonene 442.33
    1,2-dimethoxyethane 500.17
    ethyl orthosilicate 224.82
    tributyl phosphate 243.92
    diacetone alcohol 482.75
    N,N-dimethylaniline 156.99
    acrylonitrile 277.93
    aniline 207.12
    1,3-propanediol 455.25
    bromobenzene 222.28
    dibromomethane 489.09
    1,1,2,2-tetrachloroethane 525.39
    2-methyl-cyclohexyl acetate 449.48
    tetrabutyl urea 265.76
    diisobutyl methanol 435.83
    2-phenylethanol 321.96
    styrene 115.05
    dioctyl adipate 311.19
    dimethyl sulfate 153.47
    ethyl butyrate 457.05
    methyl lactate 187.14
    butyl lactate 327.32
    diethyl carbonate 258.51
    propanediol butyl ether 499.05
    triethyl orthoformate 372.96
    p-tert-butyltoluene 249.47
    methyl 4-tert-butylbenzoate 335.87
    morpholine 884.28
    tert-butylamine 798.3
    n-dodecanol 217.84
    dimethoxymethane 335.09
    ethylene carbonate 346.54
    cyrene 308.26
    2-ethoxyethyl acetate 305.74
    2-ethylhexyl acetate 580.83
    1,2,4-trichlorobenzene 265.24
    4-methylpyridine 337.3
    dibutyl ether 441.31
    2,6-dimethyl-4-heptanol 435.83
    DEF 339.88
    dimethyl isosorbide 700.82
    tetrachloroethylene 338.03
    eugenol 282.15
    triacetin 331.63
    span 80 525.31
    1,4-butanediol 149.94
    1,1-dichloroethane 445.36
    2-methyl-1-pentanol 295.92
    methyl formate 176.09
    2-methyl-1-butanol 559.73
    n-decane 119.97
    butyronitrile 517.01
    3,7-dimethyl-1-octanol 436.37
    1-chlorooctane 292.0
    1-chlorotetradecane 120.53
    n-nonane 129.69
    undecane 86.26
    tert-butylcyclohexane 147.99
    cyclooctane 138.46
    cyclopentanol 707.05
    tetrahydropyran 1046.23
    tert-amyl methyl ether 492.63
    2,5,8-trioxanonane 532.84
    1-hexene 388.98
    2-isopropoxyethanol 248.51
    2,2,2-trifluoroethanol 140.19
    methyl butyrate 317.18

    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

Botanical

Name CAS Botanical Proportion
Blackcurrant bud, absolute 68606-81-5 Ribes nigrum L., fam. Grossulariaceae 0.01%