Heptanal

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  • Identifiers

    CAS number
    111-71-7

    Molecular formula
    C7H14O

    SMILES
    CCCCCCC=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 902.86
    • Carbowax: 1184.14

  • Odor profile

    Green 90.95%
    Fatty 79.07%
    Fresh 72.74%
    Fruity 70.58%
    Aldehydic 66.84%
    Sweet 65.02%
    Citrus 61.91%
    Waxy 56.57%
    Vegetable 55.67%
    Herbal 54.63%

    Scent© AI

  • Properties

    XLogP3-AA
    2.3

    Molecular weight
    114.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -45 °F (NTP, 1992)
    • -43.3 °C
    • Heat of fusion = 2.3585X10+7 J/kmol at melting point

    Boiling point

    • 307 °F at 760 mmHg (NTP, 1992)
    • 152.8 °C
    • 152.00 to 153.00 °C. @ 760.00 mm Hg

    Flash point est.
    44.66 ˚C

    Flash point expt.

    • 95 °F (NTP, 1992)
    • 48 °C (closed cup)

    Solubility expt.

    • less than 1 mg/mL at 70 °F (NTP, 1992)
    • Miscible with alcohol, ether. Soluble in 3 volumes of 60% alcohol.
    • 1:12 IN 50% ALC, 1:4 IN 60% ALC, 1:2 IN 70% ALC
    • Slightly soluble in carbon tetrachloride; miscible with ethanol, ethyl ether
    • In water, 1,250 mg/L at 25 °C
    • 1.25 mg/mL at 25 °C
    • slightly soluble in water; miscible with alcohol, ether, fixed oils
    • 1 ml in 2 ml 70% alcohol (in ethanol)

  • Synonyms

    • Heptanal
    • Heptaldehyde
    • 111-71-7
    • Enanthaldehyde
    • n-Heptaldehyde
    • Enanthal
    • N-HEPTANAL
    • Heptyl aldehyde
    • Heptanaldehyde
    • Oenanthaldehyde
    • n-Heptylaldehyde
    • Oenanthal
    • Oenanthol
    • Enanthic aldehyde
    • Enanthole
    • Oenanthic aldehyde
    • Aldehyde C-7
    • Heptylaldehyde
    • 1-Heptanal
    • Heptanal (natural)
    • 1-Heptaldehyde
    • FEMA No. 2540
    • FEMA Number 2541
    • n-C6H13CHO
    • NSC 2190
    • CCRIS 6041
    • HSDB 6026
    • heptan-1-al
    • EINECS 203-898-4
    • UNII-92N104S3HF
    • BRN 1560236
    • DTXSID0021597
    • CHEBI:34787
    • AI3-02066
    • 92N104S3HF
    • NSC-2190
    • CHEMBL18104
    • DTXCID601597
    • HEPTANAL (ALDEHYDE C-7)
    • EC 203-898-4
    • CAS-111-71-7
    • MFCD00007028
    • UN3056
    • Oenanthole
    • Heptaldehyde, 95%
    • HEPTANAL [FHFI]
    • HEPTANAL [FCC]
    • HEPTANAL [MI]
    • n-Heptaldehyde [UN3056] [Flammable liquid]
    • N-HEPTANAL [HSDB]
    • WLN: VH6
    • FEMA NUMBER 2540
    • SCHEMBL22542
    • BIDD:ER0302
    • FEMA 2540
    • Heptaldehyde, analytical standard
    • NSC2190
    • Heptanal, >=95%, FCC, FG
    • STR02180
    • Tox21_202173
    • Tox21_302779
    • BDBM50028829
    • LMFA06000001
    • STL453624
    • AKOS000121137
    • FH34726
    • Heptaldehyde, technical, >=95% (GC)
    • NCGC00091807-01
    • NCGC00091807-02
    • NCGC00256491-01
    • NCGC00259722-01
    • DB-041000
    • H0025
    • NS00008989
    • EN300-24060
    • n-Heptaldehyde [UN3056] [Flammable liquid]
    • A802402
    • Q425827
    • F2190-0613
    • InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H
    • 203-898-4

  • Applications

    Heptanal (CAS 111-71-7) is a straight-chain aldehyde with a characteristic green, grassy odor that finds extensive use in perfumery to impart fresh nuances to fine fragrances, deodorants, soaps and scented candles; in the food industry it serves as a flavouring ingredient recreating apple, strawberry, citrus and nut notes; it also functions as an intermediate for the manufacture of heptanol, heptanoic acid, oximes and ethoxylated surfactants employed in lubricants, plasticizers, pesticides and printing solvents; in addition, it is exploited as a building block for pharmaceutical synthesis, rubber additives, polyurethane resins, paint preservatives and plant growth regulators, as well as an analytical reagent in laboratory research.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8578.1
    methanol 11094.52
    isopropanol 5535.57
    water 0.82
    ethyl acetate 5140.29
    n-propanol 6011.59
    acetone 12167.88
    n-butanol 5504.34
    acetonitrile 4990.89
    DMF 7008.43
    toluene 1485.6
    isobutanol 3989.04
    1,4-dioxane 4537.53
    methyl acetate 3623.55
    THF 9684.66
    2-butanone 6885.68
    n-pentanol 2759.19
    sec-butanol 3907.35
    n-hexane 1270.54
    ethylene glycol 1073.92
    NMP 5667.81
    cyclohexane 1219.41
    DMSO 14291.6
    n-butyl acetate 5653.24
    n-octanol 1006.62
    chloroform 7009.91
    n-propyl acetate 3819.76
    acetic acid 5151.82
    dichloromethane 8453.16
    cyclohexanone 9361.23
    propylene glycol 1517.37
    isopropyl acetate 2637.79
    DMAc 2318.71
    2-ethoxyethanol 2640.18
    isopentanol 4086.1
    n-heptane 587.41
    ethyl formate 3205.33
    1,2-dichloroethane 6412.21
    n-hexanol 3461.96
    2-methoxyethanol 6089.54
    isobutyl acetate 1696.7
    tetrachloromethane 1790.8
    n-pentyl acetate 2024.61
    transcutol 10420.61
    n-heptanol 943.86
    ethylbenzene 894.35
    MIBK 2529.26
    2-propoxyethanol 4406.19
    tert-butanol 5252.84
    MTBE 3506.54
    2-butoxyethanol 1802.7
    propionic acid 4300.76
    o-xylene 822.69
    formic acid 1513.82
    diethyl ether 4267.74
    m-xylene 1004.93
    p-xylene 1120.86
    chlorobenzene 2732.97
    dimethyl carbonate 804.51
    n-octane 166.85
    formamide 2594.6
    cyclopentanone 10895.11
    2-pentanone 6063.31
    anisole 1571.02
    cyclopentyl methyl ether 4962.96
    gamma-butyrolactone 9318.55
    1-methoxy-2-propanol 4061.63
    pyridine 5589.31
    3-pentanone 3387.93
    furfural 5750.35
    n-dodecane 78.35
    diethylene glycol 2277.89
    diisopropyl ether 1064.73
    tert-amyl alcohol 3639.5
    acetylacetone 4423.79
    n-hexadecane 92.14
    acetophenone 1537.67
    methyl propionate 3294.27
    isopentyl acetate 3673.73
    trichloroethylene 10303.83
    n-nonanol 798.1
    cyclohexanol 4442.07
    benzyl alcohol 1362.27
    2-ethylhexanol 2066.96
    isooctanol 788.73
    dipropyl ether 2711.51
    1,2-dichlorobenzene 2339.53
    ethyl lactate 904.03
    propylene carbonate 3850.3
    n-methylformamide 5334.28
    2-pentanol 3059.28
    n-pentane 764.99
    1-propoxy-2-propanol 3700.63
    1-methoxy-2-propyl acetate 2737.36
    2-(2-methoxypropoxy) propanol 1241.4
    mesitylene 620.23
    ε-caprolactone 5982.75
    p-cymene 636.86
    epichlorohydrin 7840.9
    1,1,1-trichloroethane 5217.39
    2-aminoethanol 2599.2
    morpholine-4-carbaldehyde 4276.76
    sulfolane 10389.09
    2,2,4-trimethylpentane 243.07
    2-methyltetrahydrofuran 8976.2
    n-hexyl acetate 2507.46
    isooctane 202.8
    2-(2-butoxyethoxy)ethanol 2085.43
    sec-butyl acetate 1837.56
    tert-butyl acetate 2559.12
    decalin 437.0
    glycerin 1542.59
    diglyme 3901.74
    acrylic acid 3076.81
    isopropyl myristate 635.51
    n-butyric acid 6839.94
    acetyl acetate 1935.67
    di(2-ethylhexyl) phthalate 537.82
    ethyl propionate 2622.0
    nitromethane 8243.07
    1,2-diethoxyethane 3825.15
    benzonitrile 2428.47
    trioctyl phosphate 449.43
    1-bromopropane 4058.68
    gamma-valerolactone 8644.22
    n-decanol 562.18
    triethyl phosphate 667.76
    4-methyl-2-pentanol 1279.82
    propionitrile 4218.56
    vinylene carbonate 3011.95
    1,1,2-trichlorotrifluoroethane 4561.37
    DMS 1338.08
    cumene 570.8
    2-octanol 746.29
    2-hexanone 4327.48
    octyl acetate 825.0
    limonene 1272.41
    1,2-dimethoxyethane 4715.43
    ethyl orthosilicate 713.51
    tributyl phosphate 715.57
    diacetone alcohol 2892.8
    N,N-dimethylaniline 883.76
    acrylonitrile 4943.16
    aniline 2511.59
    1,3-propanediol 3728.41
    bromobenzene 2847.86
    dibromomethane 6148.03
    1,1,2,2-tetrachloroethane 7102.76
    2-methyl-cyclohexyl acetate 1433.48
    tetrabutyl urea 843.44
    diisobutyl methanol 1012.83
    2-phenylethanol 1598.89
    styrene 1309.91
    dioctyl adipate 982.89
    dimethyl sulfate 1378.17
    ethyl butyrate 2946.13
    methyl lactate 1144.63
    butyl lactate 1462.23
    diethyl carbonate 1274.1
    propanediol butyl ether 1805.22
    triethyl orthoformate 1429.5
    p-tert-butyltoluene 578.99
    methyl 4-tert-butylbenzoate 959.03
    morpholine 6945.45
    tert-butylamine 3408.94
    n-dodecanol 393.67
    dimethoxymethane 3135.6
    ethylene carbonate 2630.85
    cyrene 941.81
    2-ethoxyethyl acetate 2251.38
    2-ethylhexyl acetate 2830.04
    1,2,4-trichlorobenzene 2424.06
    4-methylpyridine 5027.28
    dibutyl ether 2139.68
    2,6-dimethyl-4-heptanol 1012.83
    DEF 4626.98
    dimethyl isosorbide 2165.78
    tetrachloroethylene 5270.97
    eugenol 1065.35
    triacetin 1448.02
    span 80 1378.97
    1,4-butanediol 1084.11
    1,1-dichloroethane 6070.3
    2-methyl-1-pentanol 2214.78
    methyl formate 3050.1
    2-methyl-1-butanol 3550.39
    n-decane 171.37
    butyronitrile 5160.48
    3,7-dimethyl-1-octanol 1154.74
    1-chlorooctane 812.71
    1-chlorotetradecane 219.0
    n-nonane 202.74
    undecane 110.99
    tert-butylcyclohexane 420.75
    cyclooctane 326.3
    cyclopentanol 5382.42
    tetrahydropyran 7833.27
    tert-amyl methyl ether 2180.11
    2,5,8-trioxanonane 1985.99
    1-hexene 3254.85
    2-isopropoxyethanol 1805.15
    2,2,2-trifluoroethanol 1169.96
    methyl butyrate 4141.78

    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
Anise herb 8007-70-3 Pimpinella anisum L., fam. Apiaceae (Umbelliferae) 0.49%
Anise root 8007-70-3 Pimpinella anisum L., fam. Apiaceae (Umbelliferae) 1.61%
Carrot seed (France) 1 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 0.03%
Ginger (India) 3 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.03%
Linden blossom bract Tilia cordata Mill. (Tilia glabra Vent.), fam. Tiliaceae 1.8%
Linden blossom flower Tilia cordata Mill. (Tilia glabra Vent.), fam. Tiliaceae 1.1%
Narcissus tazetta absolute 2 8023-75-4 Narcissus tazetta L., fam. Amaryllidaceae 0.1%
Orange leaf, sweet (North Africa) 2 Citrus sinensis (L.) Osbeck, cultivar Sanguine, fam. Rutaceae 0.4%
Orange leaf, sweet (North Africa) 1 Citrus sinensis (L.) Osbeck, cultivar Portuguese, fam. Rutaceae 0.02%
Orange leaf, sweet (North Africa) 3 Citrus sinensis (L.) Osbeck, cultivar Valencia late, fam. Rutaceae 0.03%
Orange leaf, sweet (North Africa) 4 Citrus sinensis (L.) Osbeck, cultivar Washington navel, fam. Rutaceae 0.03%
Rose (Turkey) 6 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.07%
Rose (Bulgaria) 3a 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.05%
Rose (Bulgaria) 1 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.04%
Rose (Turkey) 1 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.02%
Rosa rugosa Rosa rugosa Thunb., var. plena Regel, fam. Rosaceae 1.33%
Lemon (Argentina) 1 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.01%
Pummelo (Shaddock) (Vietnam) flower 84696-38-8 Citrus maxima (J. Burman) Merrill. (C. grandis (L.) Osbeck), fam. Rutaceae 0.01%
Daphne genkwa Daphne genkwa Sieb. et Zucc., fam. Thymelaeaceae 0.25%
Coriander fruit 1 8008-52-4 Coriandrum sativum L., fam. Apiaceae (Umbelliferae) 0.1%
Orange, sweet, deterpenized 8008-57-9 Citrus sinensis (L.) Osbeck, fam. Rutaceae 0.01%
Rose (Bulgaria) 2 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.03%
Rose (Morocco) 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.01%
Rose (Kazanlik) 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.05%
Lemon (Argentina) 2 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.01%
Lemon (Italy-Sicily) 3 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 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%
Rhus coriaria Rhus coriaria L., fam. Anarcadiaceae 0.1%
Orange, sweet (USA) (hydrocarbon-free) 8028-48-6 Citrus sinensis (L.) Osbeck, fam. Rutaceae 0.09%
Eromenthe (USA) 2 Mentha spicata L., var. eromenthe, fam. Lamiaceae (Labiatae) 0.02%
Heteromorpha trifoliata Heteromorpha trifoliata (Wendl.) Eckl. & Zey., fam.Apiaceae (Umbelliferae) 0.05%
Michelia champaca flower headspace (China) Michelia champaca L., fam. Magnoliaceae 17.07%
Narcissus tazetta headspace (China) 2 8023-75-4 Narcissus tazetta L. var chinensis Roem. f. florepleno, fam.Amaryllidaceae 6.31%
Narcissus tazetta headspace (China) 3 8023-75-4 Narcissus tazetta L. var. chinensis Roem. ssp. aurens, fam. Amaryllidaceae 1.71%
Narcissus tazetta headspace (China) 4 8023-75-4 Narcissus tazetta L. var. Xiaohuabai, fam. Amaryllidaceae 14.85%
Narcissus tazetta headspace (China) 5 8023-75-4 Narcissus tazetta L. var. Dahuabai, fam. Amaryllidaceae 2.11%
Tagetes (Argentina) 2a 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.01%
Tagetes (Argentina) 2b 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.01%
Lawsonia inermis flower headspace (China) Lawsonia inermis L., fam. Lythraceae 0.25%
Lemon 2 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.04%
Couroupita guaianensis flower (Malaysia) Couroupita guianensis Auble, fam. Lecythidaceae 0.3%
Geum montanum root Geum montanum L., fam. Rosaceae 0.02%
Rhubarb root Rheum palmatum L., fam. Polygonaceae 0.01%
Zizyphus jujuba fruit (Malaysia) Zizyphus jujuba Mill. var. inermis, fam. Rhamnaceae 0.28%
Truffle, white (Italy) Tuber magnatum Pico, fam. Ascomycetae 1.0%
Jasmine rose absolute (India) Gardenia jasminoides Ellis, fam. Rubiaceae 0.88%
Acacia confusa flower (China) Acacia confusa Merr., fam. Mimosaceae (Leguminosae) 0.24%
Narcissus tazetta (var. chinensis) 8023-75-4 Narcissus tazetta L., var. chinensis, fam. Amaryllidaceae 0.77%