Vanillin

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  • Identifiers

    CAS number
    121-33-5

    Molecular formula
    C8H8O3

    SMILES
    COC1=C(C=CC(=C1)C=O)O

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1401.6
    • Carbowax: 2502.33

  • Odor profile

    Sweet 87.95%
    Vanilla 84.83%
    Creamy 59.13%
    Spicy 57.08%
    Phenolic 52.91%
    Powdery 51.73%
    Balsamic 49.37%
    Floral 48.07%
    Woody 44.02%
    Caramellic 40.08%

    Scent© AI

  • Properties

    XLogP3-AA
    1.2

    Molecular weight
    152.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 178 to 181 °F (NTP, 1992)
    • 81-83 °C
    • 81.5 °C

    Boiling point

    • 545 °F at 760 mmHg (NTP, 1992)
    • 285 °C
    • 285.00 to 286.00 °C. @ 760.00 mm Hg

    Flash point est.
    122.01 ˚C

    Flash point expt.

    • 153 °C (307 °F) - closed cup
    • 153 °C c.c.

    Solubility expt.

    • Slightly soluble (NTP, 1992)
    • In water, 1.102X10+4 mg/L at 25 °C
    • In water >2%; in ethanol is 1:2 vanillin:ethanol. Freely soluble in chloroform, ether, in solutions of fixed alkali hydroxides; solutions in glycerin and hot water.
    • Soluble in 125 parts water, 20 parts glycerin, 2 parts 95% alcohol, chloroform, ether.
    • Very soluble in ethanol, diethyl ether, acetone; soluble in benzene, ligroin
    • 11 mg/mL at 25 °C
    • Solubility in water, g/100ml at 25 °C: 1.0
    • slightly soluble in water; soluble in organic solvents, oils
    • freely soluble (in ethanol)

  • Synonyms

    • vanillin
    • 4-Hydroxy-3-methoxybenzaldehyde
    • 121-33-5
    • Vanillaldehyde
    • Vanillic aldehyde
    • p-Vanillin
    • Lioxin
    • Vanilline
    • 3-Methoxy-4-hydroxybenzaldehyde
    • Vanilla
    • 4-Hydroxy-m-anisaldehyde
    • 2-Methoxy-4-formylphenol
    • Benzaldehyde, 4-hydroxy-3-methoxy-
    • Zimco
    • p-Hydroxy-m-methoxybenzaldehyde
    • 4-Hydroxy-3-methoxy-benzaldehyde
    • Methylprotocatechuic aldehyde
    • 4-Formyl-2-methoxyphenol
    • Vanilin
    • Vanillin (natural)
    • 4-Hydroxy-5-methoxybenzaldehyde
    • m-Anisaldehyde, 4-hydroxy-
    • Protocatechualdehyde, methyl-
    • FEMA No. 3107
    • vaniline
    • Rhovanil
    • Protocatechualdehyde 3-methyl ether
    • Vanillin (NF)
    • NSC 15351
    • CCRIS 2687
    • Vanillin Melting Point Standard
    • HSDB 1027
    • Vanillin, natural
    • EINECS 204-465-2
    • MFCD00006942
    • NSC-15351
    • NSC-48383
    • Vanillin [NF]
    • NSC-403658
    • UNII-CHI530446X
    • BRN 0472792
    • m-Methoxy-p-hydroxybenzaldehyde
    • Vanillin (Standard)
    • CHEBI:18346
    • 4-hydroxy-3-methoxy-benzyldehyde
    • AI3-00093
    • NPLC-0145
    • CHI530446X
    • CHEMBL13883
    • DTXSID0021969
    • EC 204-465-2
    • H-0264
    • 4-08-00-01763 (Beilstein Handbook Reference)
    • NSC15351
    • Vanillin-13C
    • 4-HYDROXY,3-METHOXY-BENZALDEHYDE
    • NCGC00091645-03
    • 4-hydroxy-3-methoxybenzaldehyde (vanillin)
    • VANILLIN (II)
    • VANILLIN [II]
    • VANILLIN (MART.)
    • VANILLIN [MART.]
    • WLN: VHR DQ CO1
    • Vanillin [USAN]
    • DTXCID301969
    • VANILLIN (EP MONOGRAPH)
    • VANILLIN [EP MONOGRAPH]
    • Vanillinum
    • Oleoresin vanilla
    • Vanilla oleoresin
    • CAS-121-33-5
    • 3-methoxy-4-hydroxy-benzaldehyde
    • Vanillin Essential
    • Vanillin ex Clove
    • oleo-Resins vanilla
    • V55
    • Vanillin - natural
    • Vanillin sodium salt
    • Vanillin (Rhovanil)
    • Vanillin - synthetic
    • Vanillin (Rhovea(R))
    • VANILLIN [FHFI]
    • VANILLIN [HSDB]
    • FEMA Number 3107
    • oleo-Resins vanilla-bean
    • VANILLIN [FCC]
    • VANILLIN [MI]
    • VANILLIN [VANDF]
    • methyl-Protocatechualdehyde
    • bmse000343
    • bmse000597
    • bmse010006
    • Methylprotcatechuic aldehyde
    • VANILLIN [USP-RS]
    • VANILLIN [WHO-DD]
    • SCHEMBL1213
    • Vanillin Nat Ex ferulic acid
    • MLS002303069
    • BIDD:ER0330
    • Vanillin, puriss., 99.5%
    • GTPL6412
    • SGCUT00016
    • 4-hydroxy 3-methoxybenzaldehyde
    • METHYLPROTOCATECHUALDEHYDE
    • HY-N0098R
    • Vanilla oleoresin (vanilla SPP)
    • 3-methoxy-4-hydroxy benzaldehyde
    • 4-hydroxy-3-methoxy benzaldehyde
    • VANILLIN, NATURAL [FHFI]
    • 3-methoxy-4-hydroxy benzoaldehyde
    • Vanillin, ReagentPlus(R), 99%
    • 4-hydroxy-3-(methoxy)benzaldehyde
    • HMS3651D20
    • HMS3885K07
    • Vanillin, >=97%, FCC, FG
    • 4-hydoxy-3-(methyloxy)benzaldehyde
    • BCP29943
    • HY-N0098
    • LDA88484
    • NSC48383
    • STR01001
    • to_000089
    • Tox21_113534
    • Tox21_201925
    • Tox21_300352
    • 4-hydoxy-3-(methyloxy)benz aldehyde
    • BBL011956
    • BDBM50177405

  • Applications

    Vanillin is the key flavor compound responsible for the characteristic aroma of natural vanilla and is widely used in the food industry to impart taste to confectionery, chocolate, beverages and ice cream, to mask off-flavors in plant proteins, in pharmaceuticals as a flavoring excipient for syrups and tablets, in cosmetics and perfumery for its warm sweet note, and in e-cigarette liquids to adjust flavor profiles; it is also an important intermediate in chemical and drug synthesis (production of vanillic acid, semisynthetic capsaicin, dapsone), a precursor for polyurethane colorants, epoxy and polymer initiators, a corrosion-inhibition additive for metals, a fragrance-fixing agent in laundry detergents, as well as a bio-indicator and catalyst regenerant in scientific research.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 233.53
    methanol 311.79
    isopropanol 155.52
    water 8.14
    ethyl acetate 245.93
    n-propanol 204.0
    acetone 496.72
    n-butanol 93.21
    acetonitrile 327.32
    DMF 527.61
    toluene 18.14
    isobutanol 88.22
    1,4-dioxane 373.71
    methyl acetate 368.39
    THF 697.99
    2-butanone 282.17
    n-pentanol 71.67
    sec-butanol 114.26
    n-hexane 2.32
    ethylene glycol 162.59
    NMP 340.6
    cyclohexane 3.39
    DMSO 1104.65
    n-butyl acetate 95.56
    n-octanol 37.69
    chloroform 137.14
    n-propyl acetate 163.84
    acetic acid 339.61
    dichloromethane 285.3
    cyclohexanone 209.95
    propylene glycol 98.5
    isopropyl acetate 107.82
    DMAc 327.84
    2-ethoxyethanol 289.59
    isopentanol 78.06
    n-heptane 5.51
    ethyl formate 179.1
    1,2-dichloroethane 230.11
    n-hexanol 62.13
    2-methoxyethanol 427.64
    isobutyl acetate 78.42
    tetrachloromethane 21.16
    n-pentyl acetate 57.66
    transcutol 399.55
    n-heptanol 36.71
    ethylbenzene 21.07
    MIBK 101.63
    2-propoxyethanol 166.49
    tert-butanol 236.1
    MTBE 140.75
    2-butoxyethanol 97.17
    propionic acid 215.26
    o-xylene 25.39
    formic acid 291.96
    diethyl ether 125.96
    m-xylene 24.28
    p-xylene 27.59
    chlorobenzene 47.17
    dimethyl carbonate 130.51
    n-octane 3.17
    formamide 715.87
    cyclopentanone 462.5
    2-pentanone 168.9
    anisole 105.2
    cyclopentyl methyl ether 148.34
    gamma-butyrolactone 637.11
    1-methoxy-2-propanol 228.28
    pyridine 148.43
    3-pentanone 117.24
    furfural 346.89
    n-dodecane 3.37
    diethylene glycol 197.13
    diisopropyl ether 31.48
    tert-amyl alcohol 154.49
    acetylacetone 245.99
    n-hexadecane 3.77
    acetophenone 107.17
    methyl propionate 213.91
    isopentyl acetate 79.14
    trichloroethylene 350.28
    n-nonanol 34.6
    cyclohexanol 67.38
    benzyl alcohol 78.69
    2-ethylhexanol 39.55
    isooctanol 31.24
    dipropyl ether 53.53
    1,2-dichlorobenzene 55.88
    ethyl lactate 85.8
    propylene carbonate 216.11
    n-methylformamide 433.56
    2-pentanol 60.51
    n-pentane 2.6
    1-propoxy-2-propanol 101.98
    1-methoxy-2-propyl acetate 115.5
    2-(2-methoxypropoxy) propanol 102.3
    mesitylene 19.69
    ε-caprolactone 200.53
    p-cymene 20.99
    epichlorohydrin 635.77
    1,1,1-trichloroethane 120.94
    2-aminoethanol 188.02
    morpholine-4-carbaldehyde 358.15
    sulfolane 628.38
    2,2,4-trimethylpentane 3.87
    2-methyltetrahydrofuran 311.19
    n-hexyl acetate 74.75
    isooctane 3.32
    2-(2-butoxyethoxy)ethanol 128.95
    sec-butyl acetate 86.38
    tert-butyl acetate 129.58
    decalin 4.5
    glycerin 169.02
    diglyme 284.48
    acrylic acid 209.29
    isopropyl myristate 34.58
    n-butyric acid 164.76
    acetyl acetate 136.25
    di(2-ethylhexyl) phthalate 32.23
    ethyl propionate 119.23
    nitromethane 1004.54
    1,2-diethoxyethane 112.37
    benzonitrile 89.13
    trioctyl phosphate 27.59
    1-bromopropane 63.76
    gamma-valerolactone 438.84
    n-decanol 28.15
    triethyl phosphate 51.22
    4-methyl-2-pentanol 39.48
    propionitrile 177.06
    vinylene carbonate 179.12
    1,1,2-trichlorotrifluoroethane 272.42
    DMS 102.59
    cumene 19.61
    2-octanol 26.56
    2-hexanone 124.63
    octyl acetate 43.37
    limonene 29.89
    1,2-dimethoxyethane 348.49
    ethyl orthosilicate 44.17
    tributyl phosphate 33.29
    diacetone alcohol 173.35
    N,N-dimethylaniline 65.47
    acrylonitrile 262.17
    aniline 60.28
    1,3-propanediol 213.18
    bromobenzene 38.4
    dibromomethane 125.46
    1,1,2,2-tetrachloroethane 196.66
    2-methyl-cyclohexyl acetate 65.1
    tetrabutyl urea 44.96
    diisobutyl methanol 29.67
    2-phenylethanol 66.84
    styrene 26.72
    dioctyl adipate 56.47
    dimethyl sulfate 236.75
    ethyl butyrate 86.87
    methyl lactate 111.66
    butyl lactate 50.14
    diethyl carbonate 66.34
    propanediol butyl ether 86.08
    triethyl orthoformate 58.08
    p-tert-butyltoluene 20.22
    methyl 4-tert-butylbenzoate 84.67
    morpholine 394.93
    tert-butylamine 78.55
    n-dodecanol 22.21
    dimethoxymethane 330.13
    ethylene carbonate 143.97
    cyrene 124.36
    2-ethoxyethyl acetate 104.84
    2-ethylhexyl acetate 57.25
    1,2,4-trichlorobenzene 74.03
    4-methylpyridine 110.5
    dibutyl ether 43.01
    2,6-dimethyl-4-heptanol 29.67
    DEF 179.44
    dimethyl isosorbide 180.56
    tetrachloroethylene 129.32
    eugenol 81.28
    triacetin 106.28
    span 80 66.55
    1,4-butanediol 91.71
    1,1-dichloroethane 145.08
    2-methyl-1-pentanol 58.87
    methyl formate 398.27
    2-methyl-1-butanol 69.52
    n-decane 5.11
    butyronitrile 113.78
    3,7-dimethyl-1-octanol 37.7
    1-chlorooctane 22.97
    1-chlorotetradecane 10.51
    n-nonane 4.61
    undecane 4.1
    tert-butylcyclohexane 5.08
    cyclooctane 1.95
    cyclopentanol 131.49
    tetrahydropyran 206.42
    tert-amyl methyl ether 94.22
    2,5,8-trioxanonane 182.05
    1-hexene 13.91
    2-isopropoxyethanol 158.91
    2,2,2-trifluoroethanol 191.27
    methyl butyrate 162.45

    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
Aristolochia asclepiadifolia root Aristolochia asclepiadifolia, fam. Aristolochiaceae 2.0%
Blackcurrant bud 1 68606-81-5 Ribes nigrum L., fam. Grossulariaceae 0.01%
Cabreuva balsam Myroxylon peruiferum L. F., fam. Leguminosae (Papillionaceae) 0.27%
Linden blossom bract Tilia cordata Mill. (Tilia glabra Vent.), fam. Tiliaceae 0.05%
Apple flower Malus arnoldiana (Rehd) Sarg. var. Redgold, fam. Rosaceae 0.01%
Hedychium coronarium flower (Japan) Hedychium coronarium Koenig, fam. Zingiberaceae 0.31%
Zingiber cassumunar root (Indonesia) 2 Zingiber cassumunar Roxb., fam. Zingiberaceae 0.01%
Ambrette seed (China) 8015-62-1 Hibiscus abelmoschus L. (Abelmoschus moschatus Moench), fam. Malvaceae 0.02%
Jasmine oil (Turkey) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 0.1%
Jasmine absolute (Turkey) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 0.14%
Jasmine absolute (France) 2 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 0.1%
Jasmine absolute (Italy) 2 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 0.1%
Jasmine absolute (India) 1 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 0.1%
Jasmine absolute (Morocco) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 0.1%
Jasmine absolute (Egypt) 2 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 0.1%
Osmanthus concentrate 2 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.08%
Carrot seed (Japan) 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 0.51%
Vanilla 1 8024-06-4 Vanilla fragrans Ames (V. planifolia Andrews), fam. Orchidaceae 85.0%
Vanilla 2 8024-06-4 Vanilla fragrans Ames (V. planifolia Andrews), fam. Orchidaceae 85.0%
Mandrake fruit (Israel) Mandragora officinarum L., fam. Solanaceae 0.03%
Kaempferia galanga rhizome (Malaysia) Kaempferia galanga L. (Alpinia sessilis Kon.), fam. Zingiberaceae 0.01%
Agarwood smoke 1 Aquilaria agallocha Roxb., fam. Thymelaeaceae 0.38%
Agarwood smoke 2 Aquilaria agallocha Roxb., fam. Thymelaeaceae 0.56%
Cassia, bark (China) 2 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.01%
Skimmia laureola (India) 2 Skimmia laureola Sieb. et Zucc., fam. Rutaceae 4.6%
Asparagus officinalis (China) stem Asparagus officinalis L., fam. Liliaceae 0.21%
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Aerangis brachycarpa flower headspace Aerangis brachycarpa Rchb. f., fam. Orchidaceae 0.05%
Dendrobium beckleri flower headspace Dendrobium beckleri Sw., fam. Orchidaceae 0.05%
Jasmine polyanthum flower headspace Jasminum polyanthum L., fam. Oleaceae 0.59%
Jasmine (China) 1 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 0.13%
Couroupita guaianensis flower (Malaysia) Couroupita guianensis Auble, fam. Lecythidaceae 0.3%
Hyptis suaveolens (Vietnam) Hyptis suaveolens (L.) Poit., fam. Lamiaceae (Labiatae) 0.01%
Boronia megastigma 91771-36-7 Boronia megastigma Nees., fam. Rutaceae 0.2%
Magnolia coco Magnolia coco (Lour.) DC., fam. Magnoliaceae 0.1%
Fitweed leaf Eryngium foetidum L., fam. Apiaceae (Umbelliferae) 0.01%
Fitweed root Eryngium foetidum L., fam. Apiaceae (Umbelliferae) 0.11%
Clove bud (India) 8000-34-8 Eugenia caryophyllus (Spreng.) Bullock & Harrison (E.caryophyllata Thunb.) 0.05%
Tamarind 3 fruit Tamarindus indica L., fam. Leguminosae 0.01%
Keora (India) 2 Pandanus odoratissimus L. (P. fascicularis Lam.), fam. Pandanaceae 0.02%
Datura flower headspace (Japan) Datura candida (Pers.), fam. Solanaceae 0.36%
Premna serratifolia flower bud Premna serratifolia L. (P.obtusifolia Br.R., P.taitensis Sch.),Verbenaceae 0.05%
Mullilam leaf (India) Zanthoxylum rhetsa D.C. syn. Z. limonella (Dennst.) Alston, fam. Rutaceae 0.01%
Cassia, bark (China) 5 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.3%
Cassia, bark (China) 4a 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.05%
Cassia, leaf (China) 4b 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.01%
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%
Thapsia garganica root Thapsia garganica L., fam. Apiaceae (Umbelliferae) 0.01%
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 0.26%