Neopentyl benzoate

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  • Identifiers

    CAS number
    3581-70-2

    Molecular formula
    C12H16O2

    SMILES
    CC(C)(C)COC(=O)C1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Floral 63.53%
    Balsamic 62.97%
    Herbal 57.16%
    Sweet 53.0%
    Fruity 47.0%
    Green 46.25%
    Woody 38.44%
    Spicy 35.21%
    Rose 33.74%
    Powdery 30.97%

     

    Flavor
    Sweet 64.32%
    Fruity 62.29%
    Herbal 53.68%
    Balsam 46.67%
    Floral 40.46%
    Green 35.81%
    Bitter 32.64%
    Tobacco 32.24%
    Musty 32.16%
    Woody 28.73%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    7.24 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    253°C

    Flash point

    • 99.2 ˚C est.

  • Synonyms

    • Neopentyl benzoate
    • 3581-70-2
    • 1-Propanol, 2,2-dimethyl-, benzoate
    • DTXSID40277113
    • RefChem:365492
    • DTXCID50228272
    • ZBPDCWGVJKTGND-UHFFFAOYSA-N
    • 2,2-dimethylpropyl benzoate
    • Benzoic acid neopentyl ester
    • Neopentyl benzoate #
    • 1-Propanol,2,2-dimethyl-, 1-benzoate
    • SCHEMBL444012
    • NSC895
    • SCHEMBL5401304
    • SCHEMBL9657857
    • NSC-895
    • 1-Propanol,2-dimethyl-, benzoate
    • 3581-70-2

  • Applications

    Neopentyl benzoate (CAS 3581-70-2) is commonly used as a solvent and fixative in perfumery to dissolve fragrance oils and extend scent life; in cosmetics and personal care, it serves as a solvent and carrier for active ingredients and fragrance components, providing a light, non-volatile medium; in coatings, inks, and plastics processing, it acts as a low-volatility solvent and can function as a plasticizer or processing aid to improve flow, gloss, and film flexibility; in polymer formulations, it serves as a compatible solvent/processing agent for resin blends, aiding pigment dispersion and formulation stability; and in cleaning formulations, it may be used as a non-polar solvent component for lipophilic soils.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 510.33
    methanol 481.43
    isopropanol 376.64
    water 1.04
    ethyl acetate 339.52
    n-propanol 409.06
    acetone 376.17
    n-butanol 428.03
    acetonitrile 338.22
    DMF 780.59
    toluene 237.88
    isobutanol 339.46
    1,4-dioxane 461.46
    methyl acetate 371.4
    THF 631.64
    2-butanone 452.69
    n-pentanol 328.6
    sec-butanol 401.2
    n-hexane 106.72
    ethylene glycol 101.85
    NMP 482.62
    cyclohexane 93.33
    DMSO 271.65
    n-butyl acetate 456.93
    n-octanol 275.53
    chloroform 1043.28
    n-propyl acetate 273.62
    acetic acid 368.97
    dichloromethane 701.37
    cyclohexanone 482.81
    propylene glycol 194.83
    isopropyl acetate 247.24
    DMAc 643.28
    2-ethoxyethanol 389.34
    isopentanol 414.11
    n-heptane 82.9
    ethyl formate 285.92
    1,2-dichloroethane 526.33
    n-hexanol 520.58
    2-methoxyethanol 568.1
    isobutyl acetate 227.35
    tetrachloromethane 87.24
    n-pentyl acetate 231.97
    transcutol 1004.75
    n-heptanol 276.46
    ethylbenzene 261.84
    MIBK 271.86
    2-propoxyethanol 604.17
    tert-butanol 456.14
    MTBE 438.05
    2-butoxyethanol 408.2
    propionic acid 283.55
    o-xylene 196.07
    formic acid 154.84
    diethyl ether 320.36
    m-xylene 205.37
    p-xylene 290.77
    chlorobenzene 343.06
    dimethyl carbonate 158.44
    n-octane 44.16
    formamide 206.85
    cyclopentanone 490.91
    2-pentanone 381.4
    anisole 422.89
    cyclopentyl methyl ether 295.28
    gamma-butyrolactone 440.56
    1-methoxy-2-propanol 494.75
    pyridine 487.13
    3-pentanone 272.07
    furfural 514.27
    n-dodecane 36.27
    diethylene glycol 382.44
    diisopropyl ether 134.53
    tert-amyl alcohol 480.47
    acetylacetone 327.17
    n-hexadecane 38.97
    acetophenone 382.13
    methyl propionate 294.91
    isopentyl acetate 457.64
    trichloroethylene 1026.73
    n-nonanol 246.86
    cyclohexanol 293.4
    benzyl alcohol 336.64
    2-ethylhexanol 354.47
    isooctanol 231.93
    dipropyl ether 292.2
    1,2-dichlorobenzene 332.2
    ethyl lactate 208.45
    propylene carbonate 368.74
    n-methylformamide 355.9
    2-pentanol 328.9
    n-pentane 79.01
    1-propoxy-2-propanol 498.32
    1-methoxy-2-propyl acetate 418.42
    2-(2-methoxypropoxy) propanol 402.92
    mesitylene 141.58
    ε-caprolactone 432.72
    p-cymene 172.69
    epichlorohydrin 678.46
    1,1,1-trichloroethane 450.73
    2-aminoethanol 246.25
    morpholine-4-carbaldehyde 568.59
    sulfolane 397.76
    2,2,4-trimethylpentane 58.18
    2-methyltetrahydrofuran 479.01
    n-hexyl acetate 378.78
    isooctane 47.32
    2-(2-butoxyethoxy)ethanol 525.42
    sec-butyl acetate 242.71
    tert-butyl acetate 312.51
    decalin 82.0
    glycerin 207.92
    diglyme 758.72
    acrylic acid 264.16
    isopropyl myristate 178.14
    n-butyric acid 420.16
    acetyl acetate 196.71
    di(2-ethylhexyl) phthalate 174.03
    ethyl propionate 252.63
    nitromethane 443.42
    1,2-diethoxyethane 364.69
    benzonitrile 369.59
    trioctyl phosphate 127.08
    1-bromopropane 368.46
    gamma-valerolactone 620.06
    n-decanol 189.57
    triethyl phosphate 158.63
    4-methyl-2-pentanol 242.01
    propionitrile 362.43
    vinylene carbonate 358.03
    1,1,2-trichlorotrifluoroethane 492.8
    DMS 253.6
    cumene 202.27
    2-octanol 187.57
    2-hexanone 356.87
    octyl acetate 230.49
    limonene 224.69
    1,2-dimethoxyethane 624.97
    ethyl orthosilicate 167.19
    tributyl phosphate 153.63
    diacetone alcohol 396.36
    N,N-dimethylaniline 337.46
    acrylonitrile 431.5
    aniline 259.99
    1,3-propanediol 315.51
    bromobenzene 342.97
    dibromomethane 541.89
    1,1,2,2-tetrachloroethane 934.01
    2-methyl-cyclohexyl acetate 296.31
    tetrabutyl urea 200.33
    diisobutyl methanol 198.02
    2-phenylethanol 380.51
    styrene 275.25
    dioctyl adipate 237.01
    dimethyl sulfate 169.21
    ethyl butyrate 331.69
    methyl lactate 220.2
    butyl lactate 258.62
    diethyl carbonate 226.79
    propanediol butyl ether 390.06
    triethyl orthoformate 239.11
    p-tert-butyltoluene 170.78
    methyl 4-tert-butylbenzoate 330.3
    morpholine 599.42
    tert-butylamine 341.26
    n-dodecanol 152.08
    dimethoxymethane 369.56
    ethylene carbonate 279.0
    cyrene 293.84
    2-ethoxyethyl acetate 279.88
    2-ethylhexyl acetate 349.02
    1,2,4-trichlorobenzene 367.09
    4-methylpyridine 548.86
    dibutyl ether 263.36
    2,6-dimethyl-4-heptanol 198.02
    DEF 432.59
    dimethyl isosorbide 510.46
    tetrachloroethylene 460.86
    eugenol 356.94
    triacetin 293.27
    span 80 377.5
    1,4-butanediol 157.52
    1,1-dichloroethane 543.22
    2-methyl-1-pentanol 340.55
    methyl formate 252.2
    2-methyl-1-butanol 378.64
    n-decane 56.2
    butyronitrile 426.49
    3,7-dimethyl-1-octanol 308.03
    1-chlorooctane 197.98
    1-chlorotetradecane 89.57
    n-nonane 55.21
    undecane 43.5
    tert-butylcyclohexane 88.28
    cyclooctane 42.59
    cyclopentanol 259.52
    tetrahydropyran 461.04
    tert-amyl methyl ether 391.29
    2,5,8-trioxanonane 550.46
    1-hexene 289.55
    2-isopropoxyethanol 315.55
    2,2,2-trifluoroethanol 119.64
    methyl butyrate 358.5

    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