3,5,5-Trimethylhexanoic acid

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  • Identifiers

    CAS number
    3302-10-1

    Molecular formula
    C9H18O2

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

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fatty 49.27%
    Sour 47.72%
    Cheesy 44.88%
    Sweaty 33.35%
    Fruity 31.25%
    Animal 30.46%
    Oily 28.25%
    Dry 26.75%
    Herbal 26.66%
    Dairy 25.56%

    Scent© AI

  • Properties

    XLogP3-AA
    2.8

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    238°C

    Flash point est.
    106.25 ˚C

  • Synonyms

    • 3,5,5-Trimethylhexanoic acid
    • 3302-10-1
    • Hexanoic acid, 3,5,5-trimethyl-
    • 3,5,5-Trimethylhexanoicacid
    • 3,5,5-trimethyl-hexanoic acid
    • DTXSID6029254
    • KYOWANOIC N
    • ISONONANIOC ACID
    • ISONONANOIC-ACID
    • AW943Q219O
    • EINECS 221-975-0
    • NSC 52185
    • NSC-52185
    • AI3-22275
    • DTXCID409254
    • 3/5/5-TRIMETHYLHEXANOIC ACID
    • EC 221-975-0
    • Cekanoic C9 Acid
    • NSC52185
    • MFCD00020507
    • 3,5-Trimethylhexanoic acid
    • SCHEMBL143938
    • 3,5,5 trimethylhexanoic acid
    • Hexanoic acid,5,5-trimethyl-
    • 3,5,5-trimethyl hexanoic acid
    • CHEMBL3182142
    • Hexanoic acid, 3,5,5trimethyl
    • CHEBI:179890
    • Tox21_200081
    • LMFA01020153
    • AKOS009100463
    • NCGC00248517-01
    • NCGC00257635-01
    • LS-13708
    • CAS-3302-10-1
    • DB-068739
    • CS-0077120
    • NS00001830
    • T0630
    • EN300-24903
    • F71193
    • Q15725607
    • InChI=1/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11
    • 221-975-0

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 396.26
    methanol 592.03
    isopropanol 243.46
    water 8.64
    ethyl acetate 200.73
    n-propanol 284.85
    acetone 215.44
    n-butanol 271.82
    acetonitrile 139.88
    DMF 380.2
    toluene 49.52
    isobutanol 186.71
    1,4-dioxane 400.67
    methyl acetate 163.92
    THF 896.75
    2-butanone 160.41
    n-pentanol 150.53
    sec-butanol 191.12
    n-hexane 36.45
    ethylene glycol 151.03
    NMP 716.95
    cyclohexane 32.14
    DMSO 296.52
    n-butyl acetate 296.7
    n-octanol 208.13
    chloroform 215.78
    n-propyl acetate 133.74
    acetic acid 451.39
    dichloromethane 205.14
    cyclohexanone 381.64
    propylene glycol 233.34
    isopropyl acetate 157.59
    DMAc 284.56
    2-ethoxyethanol 202.96
    isopentanol 208.95
    n-heptane 45.5
    ethyl formate 174.69
    1,2-dichloroethane 124.02
    n-hexanol 435.5
    2-methoxyethanol 493.87
    isobutyl acetate 113.99
    tetrachloromethane 45.27
    n-pentyl acetate 163.75
    transcutol 732.45
    n-heptanol 188.06
    ethylbenzene 43.64
    MIBK 149.28
    2-propoxyethanol 570.53
    tert-butanol 310.8
    MTBE 160.1
    2-butoxyethanol 277.73
    propionic acid 273.77
    o-xylene 50.65
    formic acid 225.98
    diethyl ether 148.6
    m-xylene 66.45
    p-xylene 55.27
    chlorobenzene 81.75
    dimethyl carbonate 97.12
    n-octane 16.36
    formamide 169.51
    cyclopentanone 493.03
    2-pentanone 174.74
    anisole 119.58
    cyclopentyl methyl ether 335.59
    gamma-butyrolactone 662.79
    1-methoxy-2-propanol 395.54
    pyridine 148.92
    3-pentanone 112.0
    furfural 456.67
    n-dodecane 13.74
    diethylene glycol 373.51
    diisopropyl ether 66.74
    tert-amyl alcohol 236.44
    acetylacetone 237.07
    n-hexadecane 14.63
    acetophenone 131.88
    methyl propionate 176.68
    isopentyl acetate 282.43
    trichloroethylene 245.24
    n-nonanol 172.88
    cyclohexanol 247.03
    benzyl alcohol 107.16
    2-ethylhexanol 236.59
    isooctanol 136.37
    dipropyl ether 188.32
    1,2-dichlorobenzene 99.68
    ethyl lactate 126.73
    propylene carbonate 450.49
    n-methylformamide 239.35
    2-pentanol 165.23
    n-pentane 29.74
    1-propoxy-2-propanol 416.72
    1-methoxy-2-propyl acetate 363.29
    2-(2-methoxypropoxy) propanol 300.1
    mesitylene 53.12
    ε-caprolactone 438.45
    p-cymene 79.26
    epichlorohydrin 467.9
    1,1,1-trichloroethane 126.61
    2-aminoethanol 287.78
    morpholine-4-carbaldehyde 581.31
    sulfolane 797.74
    2,2,4-trimethylpentane 22.3
    2-methyltetrahydrofuran 497.7
    n-hexyl acetate 294.6
    isooctane 22.34
    2-(2-butoxyethoxy)ethanol 410.09
    sec-butyl acetate 103.23
    tert-butyl acetate 238.86
    decalin 26.74
    glycerin 309.91
    diglyme 458.06
    acrylic acid 241.53
    isopropyl myristate 124.64
    n-butyric acid 363.87
    acetyl acetate 155.04
    di(2-ethylhexyl) phthalate 150.83
    ethyl propionate 136.17
    nitromethane 372.39
    1,2-diethoxyethane 192.93
    benzonitrile 124.79
    trioctyl phosphate 130.54
    1-bromopropane 82.64
    gamma-valerolactone 718.39
    n-decanol 134.03
    triethyl phosphate 118.73
    4-methyl-2-pentanol 123.72
    propionitrile 123.42
    vinylene carbonate 314.49
    1,1,2-trichlorotrifluoroethane 366.43
    DMS 185.65
    cumene 48.18
    2-octanol 119.83
    2-hexanone 126.71
    octyl acetate 175.33
    limonene 130.86
    1,2-dimethoxyethane 303.66
    ethyl orthosilicate 116.82
    tributyl phosphate 144.27
    diacetone alcohol 310.49
    N,N-dimethylaniline 102.56
    acrylonitrile 137.02
    aniline 96.38
    1,3-propanediol 313.4
    bromobenzene 66.48
    dibromomethane 126.45
    1,1,2,2-tetrachloroethane 208.24
    2-methyl-cyclohexyl acetate 232.22
    tetrabutyl urea 172.24
    diisobutyl methanol 130.52
    2-phenylethanol 201.3
    styrene 39.51
    dioctyl adipate 188.69
    dimethyl sulfate 158.99
    ethyl butyrate 196.15
    methyl lactate 175.96
    butyl lactate 195.98
    diethyl carbonate 134.75
    propanediol butyl ether 338.51
    triethyl orthoformate 164.84
    p-tert-butyltoluene 88.7
    methyl 4-tert-butylbenzoate 231.44
    morpholine 515.39
    tert-butylamine 202.99
    n-dodecanol 100.36
    dimethoxymethane 294.54
    ethylene carbonate 265.76
    cyrene 283.41
    2-ethoxyethyl acetate 197.43
    2-ethylhexyl acetate 224.2
    1,2,4-trichlorobenzene 135.01
    4-methylpyridine 167.59
    dibutyl ether 136.98
    2,6-dimethyl-4-heptanol 130.52
    DEF 211.89
    dimethyl isosorbide 585.21
    tetrachloroethylene 136.21
    eugenol 217.73
    triacetin 248.41
    span 80 343.04
    1,4-butanediol 108.68
    1,1-dichloroethane 119.67
    2-methyl-1-pentanol 128.3
    methyl formate 207.85
    2-methyl-1-butanol 185.65
    n-decane 22.85
    butyronitrile 157.4
    3,7-dimethyl-1-octanol 183.19
    1-chlorooctane 90.33
    1-chlorotetradecane 37.15
    n-nonane 22.78
    undecane 17.27
    tert-butylcyclohexane 32.74
    cyclooctane 16.69
    cyclopentanol 309.55
    tetrahydropyran 362.67
    tert-amyl methyl ether 147.42
    2,5,8-trioxanonane 372.5
    1-hexene 82.6
    2-isopropoxyethanol 147.18
    2,2,2-trifluoroethanol 166.74
    methyl butyrate 173.57

    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
Lawsonia inermis flower 1b Lawsonia inermis L. (syn. L. alba Lam.), fam. Lytraceae 0.4%