Hexanal

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    66-25-1

    Molecular formula
    C6H12O

    SMILES
    CCCCCC=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 802.71
    • Carbowax: 1086.14

  • Odor profile

    Green 89.66%
    Fruity 83.96%
    Fatty 74.89%
    Fresh 68.79%
    Aldehydic 60.69%
    Sweet 58.31%
    Vegetable 57.86%
    Pungent 54.47%
    Cheesy 52.71%
    Herbal 49.8%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    Molecular weight
    100.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -58.2 °C
    • Heat of Fusion at Melting Point = 1.89X10+7 J/kmol
    • -56 °C

    Boiling point

    • 262 °F at 760 mmHg (USCG, 1999)
    • 129.6 °C
    • 130.00 to 131.00 °C. @ 760.00 mm Hg

    Flash point est.
    33.2 ˚C

    Flash point expt.

    • 90 °F (USCG, 1999)
    • 25 °C (77 °F) - closed cup
    • 90 °F (32 °C) Open cup

    Solubility expt.

    • In water, 5.64X10+3 mg/L at 30 °C
    • In water, 0.6 wt% (6000 mg/L) at 20 °C
    • Very soluble in ethanol, ethyl ether; soluble in acetone, benzene
    • Miscible with alcohol, propylene glycol and most fixed oils
    • 5.64 mg/mL at 30 °C
    • very slightly soluble in water; miscible with alcohol, propylene glycol, most fixed oils

  • Synonyms

    • HEXANAL
    • Caproaldehyde
    • 66-25-1
    • Hexaldehyde
    • Caproic aldehyde
    • 1-Hexanal
    • Capronaldehyde
    • n-Hexanal
    • Hexanaldehyde
    • n-Caproaldehyde
    • Hexylaldehyde
    • Aldehyde C-6
    • n-Capronaldehyde
    • n-Caproylaldehyde
    • Hexoic aldehyde
    • Hexyl aldehyde
    • n-Hexaldehyde
    • C6 aldehyde
    • n-Caproic aldehyde
    • Kapronaldehyd
    • n-Hexylaldehyde
    • Hexanal (natural)
    • FEMA No. 2557
    • FEMA Number 2557
    • hexan-1-al
    • NSC 2596
    • CCRIS 3219
    • HSDB 560
    • n-C5H11CHO
    • UNII-9DC2K31JJQ
    • Aldehyde C6
    • EINECS 200-624-5
    • 9DC2K31JJQ
    • BRN 0506198
    • DTXSID2021604
    • CHEBI:88528
    • AI3-15364
    • NSC-2596
    • MFCD00007027
    • CHEMBL280331
    • DTXCID901604
    • EC 200-624-5
    • 4-01-00-03296 (Beilstein Handbook Reference)
    • Kapronaldehyd [Czech]
    • CAS-66-25-1
    • UN1207
    • capronaidehyde
    • 1-hexanone
    • Aldehydes, C6
    • Hexanal, 98%
    • CAPRONIC ALDEHYDE
    • HEXANAL [FHFI]
    • HEXANAL [FCC]
    • Caproaldehyde; Hexaldehyde
    • HEXALDEHYDE [HSDB]
    • WLN: VH5
    • Hexanal, analytical standard
    • SCHEMBL22263
    • CAPROIC ALDEHYDE [MI]
    • MSK000977-1ml
    • NSC2596
    • Hexanal, natural, >=90%, FG
    • Hexanal, natural, >=95%, FG
    • Hexanal, >=97%, FCC, FG
    • Tox21_201933
    • Tox21_303342
    • BDBM50028824
    • LMFA06000109
    • STL280331
    • AKOS009156478
    • FH34397
    • FS-3948
    • Hexanal 100 microg/mL in Acetonitrile
    • UN 1207
    • NCGC00249137-01
    • NCGC00257270-01
    • NCGC00259482-01
    • BP-31180
    • DB-054893
    • H0133
    • Hexaldehyde [UN1207] [Flammable liquid]
    • NS00009211
    • EN300-33498
    • A835388
    • Q420698
    • Z234894453
    • 200-624-5
    • 861259-78-1
    • O8Y

  • Applications

    Hexanal (CAS 66-25-1) is a straight-chain aldehyde with a characteristic “fresh-cut grass” note, widely used as a flavor additive in beverages, foods, confectionery and chewing gum, as a top “green note” in perfumery, personal-care products and deodorants; employed post-harvest to slow fruit ripening and microbial spoilage in mangoes, bananas, avocados and tomatoes by inhibiting ethylene and pathogens; incorporated in eco-friendly pesticide and insect-repellent formulations; serves as an intermediate for isohexyl alcohol, caproic acid, plasticizers, surfactants, organic peroxides and pharmaceuticals; participates in hydroformylation routes, polymer manufacture and coating resins; investigated as a volatile biomarker in breath for early diagnosis of lung disease, cancer and oxidative stress; also used as a selective laboratory solvent, but must be stored tightly sealed away from heat or sparks and handled under occupational exposure limits due to its flammability and toxicity profile.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2833.66
    methanol 2479.6
    isopropanol 2061.68
    water 0.51
    ethyl acetate 2150.05
    n-propanol 1978.73
    acetone 3613.73
    n-butanol 2087.11
    acetonitrile 1695.22
    DMF 2186.74
    toluene 412.76
    isobutanol 1381.85
    1,4-dioxane 2075.94
    methyl acetate 1476.35
    THF 4158.0
    2-butanone 2079.98
    n-pentanol 1044.78
    sec-butanol 1430.66
    n-hexane 351.7
    ethylene glycol 392.74
    NMP 1946.28
    cyclohexane 466.33
    DMSO 3307.0
    n-butyl acetate 2153.32
    n-octanol 503.6
    chloroform 3171.45
    n-propyl acetate 1111.64
    acetic acid 2324.48
    dichloromethane 3559.19
    cyclohexanone 3002.9
    propylene glycol 550.53
    isopropyl acetate 1064.83
    DMAc 831.72
    2-ethoxyethanol 977.81
    isopentanol 1495.27
    n-heptane 324.45
    ethyl formate 1228.64
    1,2-dichloroethane 2333.27
    n-hexanol 1682.06
    2-methoxyethanol 2114.84
    isobutyl acetate 599.36
    tetrachloromethane 607.45
    n-pentyl acetate 828.84
    transcutol 4248.32
    n-heptanol 487.11
    ethylbenzene 246.04
    MIBK 883.25
    2-propoxyethanol 1848.29
    tert-butanol 1926.34
    MTBE 1246.41
    2-butoxyethanol 817.56
    propionic acid 1599.86
    o-xylene 254.13
    formic acid 478.24
    diethyl ether 1645.31
    m-xylene 303.86
    p-xylene 318.73
    chlorobenzene 888.57
    dimethyl carbonate 305.75
    n-octane 85.69
    formamide 685.4
    cyclopentanone 3379.32
    2-pentanone 1941.9
    anisole 499.2
    cyclopentyl methyl ether 1697.22
    gamma-butyrolactone 3581.62
    1-methoxy-2-propanol 1558.33
    pyridine 1868.3
    3-pentanone 1060.61
    furfural 2093.52
    n-dodecane 53.15
    diethylene glycol 1088.59
    diisopropyl ether 426.31
    tert-amyl alcohol 1235.63
    acetylacetone 1754.76
    n-hexadecane 60.44
    acetophenone 488.52
    methyl propionate 1205.57
    isopentyl acetate 1491.26
    trichloroethylene 3848.89
    n-nonanol 402.92
    cyclohexanol 1509.5
    benzyl alcohol 447.41
    2-ethylhexanol 950.88
    isooctanol 373.55
    dipropyl ether 1266.18
    1,2-dichlorobenzene 782.56
    ethyl lactate 347.88
    propylene carbonate 1606.62
    n-methylformamide 1374.39
    2-pentanol 1220.08
    n-pentane 284.19
    1-propoxy-2-propanol 1655.56
    1-methoxy-2-propyl acetate 1303.66
    2-(2-methoxypropoxy) propanol 684.28
    mesitylene 201.88
    ε-caprolactone 2042.19
    p-cymene 267.19
    epichlorohydrin 3000.82
    1,1,1-trichloroethane 1988.6
    2-aminoethanol 827.0
    morpholine-4-carbaldehyde 1562.02
    sulfolane 3395.5
    2,2,4-trimethylpentane 94.53
    2-methyltetrahydrofuran 3279.84
    n-hexyl acetate 1087.52
    isooctane 88.47
    2-(2-butoxyethoxy)ethanol 1046.79
    sec-butyl acetate 646.42
    tert-butyl acetate 1030.74
    decalin 140.23
    glycerin 597.34
    diglyme 1782.55
    acrylic acid 1175.56
    isopropyl myristate 374.79
    n-butyric acid 2699.78
    acetyl acetate 971.5
    di(2-ethylhexyl) phthalate 292.56
    ethyl propionate 819.47
    nitromethane 3076.07
    1,2-diethoxyethane 1609.39
    benzonitrile 816.64
    trioctyl phosphate 255.03
    1-bromopropane 1567.96
    gamma-valerolactone 3138.23
    n-decanol 288.14
    triethyl phosphate 318.59
    4-methyl-2-pentanol 546.9
    propionitrile 1387.76
    vinylene carbonate 1239.07
    1,1,2-trichlorotrifluoroethane 1582.39
    DMS 616.24
    cumene 175.66
    2-octanol 349.57
    2-hexanone 1170.02
    octyl acetate 461.05
    limonene 540.74
    1,2-dimethoxyethane 1718.82
    ethyl orthosilicate 316.86
    tributyl phosphate 359.37
    diacetone alcohol 1114.57
    N,N-dimethylaniline 282.57
    acrylonitrile 1563.67
    aniline 647.16
    1,3-propanediol 1345.57
    bromobenzene 924.36
    dibromomethane 2396.57
    1,1,2,2-tetrachloroethane 2555.89
    2-methyl-cyclohexyl acetate 653.04
    tetrabutyl urea 424.13
    diisobutyl methanol 478.11
    2-phenylethanol 660.51
    styrene 343.54
    dioctyl adipate 530.8
    dimethyl sulfate 462.95
    ethyl butyrate 1204.87
    methyl lactate 475.13
    butyl lactate 622.26
    diethyl carbonate 624.75
    propanediol butyl ether 794.4
    triethyl orthoformate 637.67
    p-tert-butyltoluene 250.36
    methyl 4-tert-butylbenzoate 463.59
    morpholine 2717.48
    tert-butylamine 1181.39
    n-dodecanol 219.57
    dimethoxymethane 1128.71
    ethylene carbonate 1080.83
    cyrene 439.35
    2-ethoxyethyl acetate 957.91
    2-ethylhexyl acetate 1093.11
    1,2,4-trichlorobenzene 794.06
    4-methylpyridine 1487.79
    dibutyl ether 903.11
    2,6-dimethyl-4-heptanol 478.11
    DEF 1481.72
    dimethyl isosorbide 1148.6
    tetrachloroethylene 1844.74
    eugenol 527.2
    triacetin 740.75
    span 80 773.29
    1,4-butanediol 426.43
    1,1-dichloroethane 2332.43
    2-methyl-1-pentanol 777.64
    methyl formate 925.87
    2-methyl-1-butanol 1197.18
    n-decane 95.87
    butyronitrile 1894.56
    3,7-dimethyl-1-octanol 524.93
    1-chlorooctane 372.39
    1-chlorotetradecane 134.63
    n-nonane 103.99
    undecane 69.59
    tert-butylcyclohexane 133.79
    cyclooctane 116.58
    cyclopentanol 1828.44
    tetrahydropyran 3080.77
    tert-amyl methyl ether 750.35
    2,5,8-trioxanonane 1081.63
    1-hexene 998.38
    2-isopropoxyethanol 709.27
    2,2,2-trifluoroethanol 483.68
    methyl butyrate 1239.46

    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
Achillea wilhelmsii (Egypt) Achillea wilhelmsii C. Koch (A. santolina Auct. Mult.), fam. Asteraceae 0.06%
Lemon balm (Finland) 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 0.4%
Lemon balm (Germany) 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 0.05%
Cardamom (Costa Rica) 8000-66-6 Elettaria cardamomum (L.) Maton, fam. Zingiberaceae 0.01%
Carrot seed (France) 1 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 0.01%
Ginger (Australia) 1 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.03%
Ginger (India) 3 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.01%
Fern, sweet 2 Comptonia peregrina (L.) Coulter, fam. Pteridophytae 0.53%
Genet absolute 1 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.02%
Ginger (Vietnam) 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.07%
Linden blossom bract Tilia cordata Mill. (Tilia glabra Vent.), fam. Tiliaceae 2.1%
Linden blossom flower Tilia cordata Mill. (Tilia glabra Vent.), fam. Tiliaceae 1.3%
Narcissus tazetta absolute 2 8023-75-4 Narcissus tazetta L., fam. Amaryllidaceae 0.1%
Onion (shallot) 8002-72-0 Allium cepa L., Aggregatum g., fam. Liliaceae 0.3%
Orange, sweet (USA-California) 2 8028-48-6 Citrus sinensis (L.) Osbeck, cultivar Navel, fam. Rutaceae 0.01%
Orange, sweet (USA-Florida) 3 8028-48-6 Citrus sinensis (L.) Osbeck, cultivar Brazil, fam. Rutaceae 0.01%
St. John's wort (Italy) 1a oil 84082-80-4 Hypericum perforatum L., fam. Guttiferea (Hypericaceae) 0.05%
St. John's wort (Italy) 1b headspace 84082-80-4 Hypericum perforatum L., fam. Guttiferea (Hypericaceae) 0.05%
Yuzu (Japan) 1 Citrus junos Sieb. ex Tanaka, fam. Rutaceae 0.01%
Etrog, leaf Citrus medica L., cultivar ethrog Engl., fam. Rutaceae 0.01%
Etrog, peel Citrus medica L., cultivar ethrog Engl., fam. Rutaceae 0.01%
Guava fruit (Egypt) 91770-12-6 Psidium guajava L., fam. Myrtaceae 1.15%
Ginger (China) 3 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.05%
Ginger (China) 4 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.01%
Parsley leaf (Korea) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (C. sativum Hoffm.), fam. Apiaceae 0.06%
Onion, welsh 8002-72-0 Allium fistulosum L. var. Maichuon, fam. Liliaceae 0.11%
Scallion Allium fistulosum L. var. Caespitosum, fam. Liliaceae 0.35%
Santolina chamaecyparisus (Egypt) 84961-58-0 Santolina chamaecyparisus L., fam. Asteraceae (Compositae) 0.05%
Osmanthus concentrate 1 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.02%
Osmanthus concentrate 2 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.01%
Mastic gum (Greece) 2 61789-92-2 Pistacia lentiscus L., var. Chia, fam. Anacardiaceae 0.01%
Rose (Bulgaria) 2 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.01%
Celery plant 8015-90-5 Apium graveolens L. var. dulce, fam. Apiaceae (Umbelliferae) 0.01%
Thyme 5 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.1%
Clary sage (U.S.A.) 8016-63-5 Salvia sclarea L., fam. Lamiaceae (Labiatae) 0.05%
Clary sage (France) 2 8016-63-5 Salvia sclarea L., fam. Lamiaceae (Labiatae) 0.01%
Clary sage (Russia) 1 8016-63-5 Salvia sclarea L., fam. Lamiaceae (Labiatae) 0.01%
Palmarosa (India) 1 8014-19-5 Cymbopogon martini (Roxb.) Wats, var. martini, fam. Poaceae (Gramineae) 0.05%
Celery leaf/stem (Libya) 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 2.7%
Lavender (France) 6 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.01%
Avocado leaf Persea gratissima Gaertner (P. americana Mill.), fam. Lauraceae 0.01%
Pear (Japan), Asian Pyrus serotina Rehder (Asian pear), cultivar Chojui, fam. Rosaceae 14.88%
Mandrake fruit (Israel) Mandragora officinarum L., fam. Solanaceae 0.25%
Thymus sibthorpii (Turkey) Thymus sibthorpii Bentham, fam. Lamiaceae (Labiatae) 0.04%
Rose headspace 1 8007-01-0 Rosa damascena Mill., cv. Othello, fam. Rosaceae 0.05%
Tagetes argentina 3 (Argentina) Tagetes argentina Cabrera, fam. Asteraceae (Compositae) 0.05%
Tagetes laxa (Argentina) Tagetes laxa Cabrera, fam. Asteraceae (Compositae) 0.05%
Tagetes terniflora (Argentina) Tagetes terniflora H.B.K., fam. Asteraceae (Compositae) 0.05%
Angelica root (Finland) 4 8015-64-3 Angelica archangelica L. var. archangelica, fam. Apiaceae (Umbelliferae) 0.5%
Angelica root (Finland) 3 8015-64-3 Angelica archangelica L. var. sativa, fam. Apiaceae (Umbelliferae) 0.7%