3-Methyl crotonic acid

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    541-47-9

    Molecular formula
    C5H8O2

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

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1753.0

  • Odor profile

    Herbal 70.57%
    Green 64.79%
    Spicy 62.82%
    Sweet 57.9%
    Caramellic 49.26%
    Woody 47.14%
    Phenolic 43.35%
    Pungent 42.61%
    Mint 42.3%
    Vegetable 41.99%

    Scent© AI

  • Properties

    XLogP3-AA
    1.2

    Molecular weight
    100.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 65 °C

    Boiling point

    • 195.00 to 197.00 °C. @ 760.00 mm Hg

    Flash point est.
    78.69 ˚C

    Solubility expt.

    • 10 mg/mL
    • Soluble in most organic solvents
    • soluble (in ethanol)

  • Synonyms

    • 3,3-Dimethylacrylic acid
    • 3-methylbut-2-enoic acid
    • 541-47-9
    • Senecioic acid
    • 3-Methylcrotonic acid
    • 2-Butenoic acid, 3-methyl-
    • 3-METHYL-2-BUTENOIC ACID
    • SENECIC ACID
    • beta,beta-Dimethylacrylic acid
    • Crotonic acid, 3-methyl-
    • 3-methyl crotonic acid
    • beta,beta-Dimethacrylic acid
    • beta-Methylcrotonic acid
    • FEMA No. 3187
    • NSC 2549
    • Kyselina 3-methyl-2-butenova
    • beta,beta-dimethyl acrylic acid
    • UNII-EKV8I38F9I
    • methylcrotonic acid
    • 3-methyl-but-2-enoic acid
    • EINECS 208-782-7
    • EKV8I38F9I
    • MFCD00004366
    • BRN 1720305
    • CHEBI:37127
    • AI3-23985
    • NSC-2549
    • NSC-97179
    • .beta.-Methylcrotonic acid
    • 3,3-DIMETHYACRYLIC ACID
    • DTXSID2047145
    • NSC2549
    • .beta.,.beta.-Dimethacrylic acid
    • EC 208-782-7
    • .beta.,.beta.-Dimethylacrylic acid
    • 4-02-00-01555 (Beilstein Handbook Reference)
    • LMFA01020097
    • 3-Methyl-2-butenoate
    • WLN: QV1UY1&1
    • 3,3-Dimethyl acrylic acid
    • Kyselina 3-methyl-2-butenova [Czech]
    • senecate
    • Senecioate
    • b-Methylcrotonate
    • 3-Methylcrotonate
    • 3-methyl-crotonate
    • beta-methylcrotonate
    • dimethylacrylic acid
    • b,b-Dimethylacrylate
    • b-Methylcrotonic acid
    • 3,3-Dimethylacrylate
    • 3-methyl-Crotonic acid
    • beta,beta-dimethacrylate
    • b,b-Dimethylacrylic acid
    • 3-methylbut-2-enoicacid
    • beta,beta-dimethylacrylate
    • beta-Methylcrotonic acid;
    • bmse000581
    • (CH3)2C=CHCOOH
    • ?,?-DIMETHACRYLATE
    • SCHEMBL58395
    • 3-Methylbut-2-enoic acid #
    • CHEMBL115725
    • F3308-0464
    • DTXCID0027145
    • SCHEMBL15940318
    • 38880_FLUKA
    • 3,3-Dimethylacrylic acid, 97%
    • BCP25289
    • NSC97179
    • STR03265
    • Tox21_302475
    • s6247
    • AKOS002251011
    • 3-METHYL CROTONIC ACID [FHFI]
    • CS-W011327
    • HY-W010611
    • NCGC00256890-01
    • CAS-541-47-9
    • DB-021811
    • M0543
    • NS00007845
    • EN300-20709
    • D78089
    • AE-848/32066036
    • Q27117043
    • Z104480144
    • InChI=1/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7
    • 208-782-7

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 439.4
    methanol 608.26
    isopropanol 320.53
    water 62.14
    ethyl acetate 163.37
    n-propanol 304.6
    acetone 256.24
    n-butanol 244.43
    acetonitrile 193.31
    DMF 342.88
    toluene 14.08
    isobutanol 172.28
    1,4-dioxane 251.62
    methyl acetate 153.46
    THF 558.35
    2-butanone 151.83
    n-pentanol 138.76
    sec-butanol 215.58
    n-hexane 18.19
    ethylene glycol 218.14
    NMP 340.27
    cyclohexane 8.22
    DMSO 266.82
    n-butyl acetate 82.83
    n-octanol 113.26
    chloroform 59.24
    n-propyl acetate 80.54
    acetic acid 573.33
    dichloromethane 47.29
    cyclohexanone 147.87
    propylene glycol 261.15
    isopropyl acetate 92.84
    DMAc 187.79
    2-ethoxyethanol 228.34
    isopentanol 149.97
    n-heptane 15.95
    ethyl formate 126.21
    1,2-dichloroethane 47.19
    n-hexanol 221.89
    2-methoxyethanol 483.45
    isobutyl acetate 46.58
    tetrachloromethane 12.83
    n-pentyl acetate 62.24
    transcutol 373.16
    n-heptanol 98.38
    ethylbenzene 11.49
    MIBK 88.66
    2-propoxyethanol 325.7
    tert-butanol 313.65
    MTBE 106.91
    2-butoxyethanol 146.31
    propionic acid 285.46
    o-xylene 14.61
    formic acid 337.0
    diethyl ether 122.87
    m-xylene 20.7
    p-xylene 15.08
    chlorobenzene 22.15
    dimethyl carbonate 64.15
    n-octane 6.4
    formamide 232.13
    cyclopentanone 262.54
    2-pentanone 159.36
    anisole 49.43
    cyclopentyl methyl ether 171.07
    gamma-butyrolactone 384.84
    1-methoxy-2-propanol 402.54
    pyridine 68.75
    3-pentanone 83.46
    furfural 186.19
    n-dodecane 6.57
    diethylene glycol 271.6
    diisopropyl ether 36.24
    tert-amyl alcohol 202.59
    acetylacetone 153.73
    n-hexadecane 6.7
    acetophenone 49.36
    methyl propionate 143.81
    isopentyl acetate 67.1
    trichloroethylene 72.3
    n-nonanol 94.31
    cyclohexanol 138.04
    benzyl alcohol 55.62
    2-ethylhexanol 88.45
    isooctanol 68.23
    dipropyl ether 78.63
    1,2-dichlorobenzene 23.96
    ethyl lactate 78.0
    propylene carbonate 176.17
    n-methylformamide 256.81
    2-pentanol 168.58
    n-pentane 17.43
    1-propoxy-2-propanol 210.16
    1-methoxy-2-propyl acetate 113.48
    2-(2-methoxypropoxy) propanol 133.49
    mesitylene 15.9
    ε-caprolactone 164.57
    p-cymene 18.29
    epichlorohydrin 220.52
    1,1,1-trichloroethane 42.09
    2-aminoethanol 312.61
    morpholine-4-carbaldehyde 284.69
    sulfolane 329.75
    2,2,4-trimethylpentane 9.57
    2-methyltetrahydrofuran 282.76
    n-hexyl acetate 120.58
    isooctane 9.53
    2-(2-butoxyethoxy)ethanol 204.77
    sec-butyl acetate 51.16
    tert-butyl acetate 116.0
    decalin 6.75
    glycerin 303.84
    diglyme 213.61
    acrylic acid 249.62
    isopropyl myristate 48.74
    n-butyric acid 274.19
    acetyl acetate 88.08
    di(2-ethylhexyl) phthalate 50.79
    ethyl propionate 89.37
    nitromethane 466.42
    1,2-diethoxyethane 83.97
    benzonitrile 48.0
    trioctyl phosphate 48.5
    1-bromopropane 33.54
    gamma-valerolactone 319.57
    n-decanol 70.82
    triethyl phosphate 36.61
    4-methyl-2-pentanol 92.57
    propionitrile 115.74
    vinylene carbonate 126.2
    1,1,2-trichlorotrifluoroethane 154.92
    DMS 72.49
    cumene 13.57
    2-octanol 67.78
    2-hexanone 86.2
    octyl acetate 73.28
    limonene 29.3
    1,2-dimethoxyethane 222.05
    ethyl orthosilicate 35.82
    tributyl phosphate 53.31
    diacetone alcohol 202.44
    N,N-dimethylaniline 39.23
    acrylonitrile 130.74
    aniline 47.89
    1,3-propanediol 327.9
    bromobenzene 13.4
    dibromomethane 34.34
    1,1,2,2-tetrachloroethane 66.28
    2-methyl-cyclohexyl acetate 59.07
    tetrabutyl urea 67.4
    diisobutyl methanol 49.77
    2-phenylethanol 76.42
    styrene 11.28
    dioctyl adipate 66.05
    dimethyl sulfate 95.6
    ethyl butyrate 65.84
    methyl lactate 125.33
    butyl lactate 72.33
    diethyl carbonate 43.47
    propanediol butyl ether 170.94
    triethyl orthoformate 46.88
    p-tert-butyltoluene 20.92
    methyl 4-tert-butylbenzoate 90.91
    morpholine 328.31
    tert-butylamine 161.54
    n-dodecanol 52.91
    dimethoxymethane 226.17
    ethylene carbonate 106.53
    cyrene 117.23
    2-ethoxyethyl acetate 79.74
    2-ethylhexyl acetate 47.69
    1,2,4-trichlorobenzene 33.64
    4-methylpyridine 66.03
    dibutyl ether 56.91
    2,6-dimethyl-4-heptanol 49.77
    DEF 137.39
    dimethyl isosorbide 193.38
    tetrachloroethylene 42.75
    eugenol 96.88
    triacetin 95.2
    span 80 145.95
    1,4-butanediol 127.31
    1,1-dichloroethane 48.13
    2-methyl-1-pentanol 90.22
    methyl formate 197.84
    2-methyl-1-butanol 142.42
    n-decane 10.15
    butyronitrile 116.26
    3,7-dimethyl-1-octanol 79.99
    1-chlorooctane 37.85
    1-chlorotetradecane 16.63
    n-nonane 10.0
    undecane 7.99
    tert-butylcyclohexane 10.62
    cyclooctane 4.19
    cyclopentanol 226.57
    tetrahydropyran 181.77
    tert-amyl methyl ether 90.24
    2,5,8-trioxanonane 180.79
    1-hexene 41.87
    2-isopropoxyethanol 133.35
    2,2,2-trifluoroethanol 182.6
    methyl butyrate 99.32

    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
Perilla frutescens (Japan) 2 90082-61-4 Perilla frutescens Brit. (P. nankinensis x P frutescens), fam. Lamiaceae 7.45%
Perilla frutescens (Japan) 1 90082-61-4 Perilla frutescens Brit. (P. nankinensis Decne), fam. Lamiaceae (Labiatae) 2.25%
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.01%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.01%