2-Heptanol

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  • Identifiers

    CAS number
    543-49-7

    Molecular formula
    C7H16O

    SMILES
    CCCCCC(C)O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 893.33
    • Carbowax: 1301.57

  • Odor profile

    Green 93.0%
    Fruity 75.25%
    Oily 75.03%
    Fatty 73.86%
    Herbal 72.83%
    Sweet 63.76%
    Earthy 63.1%
    Musty 59.45%
    Floral 58.5%
    Fresh 58.41%

    Scent© AI

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    9.13 (weak base)

    Molecular weight
    116.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 158-160 °C

    Flash point est.
    58.59 ˚C

    Flash point expt.

    • 160 °F (NFPA, 2010)
    • 71 °C c.c.

    Solubility expt.

    • Solubility in water, g/100ml: 0.35
    • soluble in alcohol and ether; slightly soluble in water

  • Synonyms

    • 2-HEPTANOL
    • Heptan-2-ol
    • 543-49-7
    • s-Heptyl alcohol
    • 2-Heptyl alcohol
    • 2-Hydroxyheptane
    • Amyl methyl carbinol
    • 1-Methylhexanol
    • Methyl amyl carbinol
    • Heptanol-2
    • (+/-)-2-Heptanol
    • Heptyl alcohol, sec-
    • 2-Heptanol (natural)
    • FEMA No. 3288
    • NSC 2220
    • EINECS 208-844-3
    • E12FIG07JK
    • BRN 1719088
    • DTXSID1047158
    • AI3-11263
    • NSC-2220
    • DL-HEPTAN-2-OL
    • MFCD00004587
    • 2-HEPTANOL [MI]
    • 2-HEPTANOL [FHFI]
    • DTXCID9027158
    • CHEBI:88815
    • EC 208-844-3
    • 3-01-00-01685 (Beilstein Handbook Reference)
    • Heptan-2-ol; 2-Heptanol
    • Amylmethylcarbinol
    • (2S)-2-heptanol
    • UNII-E12FIG07JK
    • 2Hydroxyheptane
    • sHeptyl alcohol
    • 1Methylhexanol
    • 2Heptyl alcohol
    • Heptanol2
    • Methylpentylcarbinol
    • Sec-heptyl alcohol
    • Methylnamyl carbinol
    • n-Heptan-2-ol
    • Heptyl alcohol, sec
    • 2Heptanol (natural)
    • Methyl pentyl carbinol
    • 2-Heptanol, 98%
    • METHAMYL CARBINOL
    • 2-Heptanol, >=97%
    • CH3(CH2)4CHOHCH3
    • SCHEMBL22896
    • (+-)-2-HEPTANOL
    • CHEMBL449522
    • WLN: QY5&1
    • 2-Heptanol, analytical standard
    • 2-Heptanol, >=97%, FG
    • NSC2220
    • (.+-.)-2-HEPTANOL
    • NSC88869
    • STR03657
    • Tox21_302517
    • LMFA05000615
    • NSC-88869
    • AKOS009156443
    • CS-W016595
    • FH36709
    • HY-W015879
    • 2-Heptanol, purum, >=99.0% (GC)
    • NCGC00256893-01
    • CAS-543-49-7
    • DB-053595
    • DB-240192
    • H0034
    • NS00007762
    • E77095
    • EN300-114485
    • A832695
    • Q2720011
    • InChI=1/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H
    • 208-844-3
    • 52390-72-4

  • Applications

    2-Heptanol (CAS 543-49-7) is a straight-chain secondary alcohol with a mild green-fruity odor that finds wide use as a fragrance modifier in perfumes, a flavoring agent for foods, beverages and tobacco, as an intermediate in the synthesis of pharmaceuticals (e.g., heptylamine derivatives and antibacterial esters), lubricant additives, plasticizers, surfactants, and as a selective solvent for inks, coatings and essential-oil extraction; it is also employed as an analytical reference compound and explored as a biobased reaction medium in green organic transformations due to its favorable biodegradability profile.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3969.36
    methanol 2957.08
    isopropanol 3567.07
    water 1.07
    ethyl acetate 877.09
    n-propanol 3110.22
    acetone 1604.68
    n-butanol 3284.02
    acetonitrile 971.02
    DMF 973.3
    toluene 289.96
    isobutanol 2193.36
    1,4-dioxane 1872.63
    methyl acetate 679.08
    THF 3636.25
    2-butanone 1062.06
    n-pentanol 1702.01
    sec-butanol 2485.87
    n-hexane 888.93
    ethylene glycol 441.53
    NMP 711.1
    cyclohexane 828.62
    DMSO 1581.5
    n-butyl acetate 1487.29
    n-octanol 824.1
    chloroform 2109.1
    n-propyl acetate 622.64
    acetic acid 1280.53
    dichloromethane 1495.85
    cyclohexanone 1610.51
    propylene glycol 931.13
    isopropyl acetate 563.87
    DMAc 447.05
    2-ethoxyethanol 1077.58
    isopentanol 2202.69
    n-heptane 1043.29
    ethyl formate 642.91
    1,2-dichloroethane 829.84
    n-hexanol 3203.57
    2-methoxyethanol 2145.88
    isobutyl acetate 397.02
    tetrachloromethane 452.32
    n-pentyl acetate 575.75
    transcutol 2107.28
    n-heptanol 989.52
    ethylbenzene 182.9
    MIBK 547.86
    2-propoxyethanol 2199.79
    tert-butanol 3274.81
    MTBE 1431.08
    2-butoxyethanol 976.25
    propionic acid 1159.51
    o-xylene 180.38
    formic acid 269.78
    diethyl ether 1567.51
    m-xylene 216.96
    p-xylene 235.81
    chlorobenzene 359.25
    dimethyl carbonate 104.88
    n-octane 197.92
    formamide 261.02
    cyclopentanone 1495.82
    2-pentanone 1064.55
    anisole 311.52
    cyclopentyl methyl ether 1277.88
    gamma-butyrolactone 1293.1
    1-methoxy-2-propanol 1666.75
    pyridine 976.2
    3-pentanone 516.54
    furfural 832.4
    n-dodecane 102.55
    diethylene glycol 1015.06
    diisopropyl ether 446.98
    tert-amyl alcohol 1861.15
    acetylacetone 591.22
    n-hexadecane 110.45
    acetophenone 239.15
    methyl propionate 495.81
    isopentyl acetate 1096.0
    trichloroethylene 1145.26
    n-nonanol 638.5
    cyclohexanol 1928.8
    benzyl alcohol 328.47
    2-ethylhexanol 1671.5
    isooctanol 663.96
    dipropyl ether 1792.69
    1,2-dichlorobenzene 280.41
    ethyl lactate 242.29
    propylene carbonate 663.82
    n-methylformamide 648.84
    2-pentanol 1880.29
    n-pentane 750.71
    1-propoxy-2-propanol 1962.96
    1-methoxy-2-propyl acetate 728.11
    2-(2-methoxypropoxy) propanol 504.97
    mesitylene 146.96
    ε-caprolactone 1183.84
    p-cymene 243.82
    epichlorohydrin 1281.04
    1,1,1-trichloroethane 824.4
    2-aminoethanol 1208.24
    morpholine-4-carbaldehyde 876.53
    sulfolane 1096.19
    2,2,4-trimethylpentane 185.48
    2-methyltetrahydrofuran 2575.35
    n-hexyl acetate 779.1
    isooctane 169.09
    2-(2-butoxyethoxy)ethanol 853.65
    sec-butyl acetate 363.19
    tert-butyl acetate 540.44
    decalin 191.92
    glycerin 784.97
    diglyme 1300.58
    acrylic acid 629.04
    isopropyl myristate 285.8
    n-butyric acid 2215.24
    acetyl acetate 331.95
    di(2-ethylhexyl) phthalate 224.62
    ethyl propionate 417.82
    nitromethane 945.49
    1,2-diethoxyethane 1041.19
    benzonitrile 465.27
    trioctyl phosphate 227.02
    1-bromopropane 1133.93
    gamma-valerolactone 1542.74
    n-decanol 446.75
    triethyl phosphate 225.19
    4-methyl-2-pentanol 814.13
    propionitrile 1101.06
    vinylene carbonate 475.32
    1,1,2-trichlorotrifluoroethane 823.45
    DMS 245.53
    cumene 140.44
    2-octanol 594.15
    2-hexanone 798.66
    octyl acetate 360.78
    limonene 590.82
    1,2-dimethoxyethane 1626.0
    ethyl orthosilicate 255.46
    tributyl phosphate 264.74
    diacetone alcohol 692.09
    N,N-dimethylaniline 204.64
    acrylonitrile 795.68
    aniline 487.53
    1,3-propanediol 1715.24
    bromobenzene 342.63
    dibromomethane 1275.2
    1,1,2,2-tetrachloroethane 1067.57
    2-methyl-cyclohexyl acetate 492.07
    tetrabutyl urea 311.09
    diisobutyl methanol 649.45
    2-phenylethanol 530.45
    styrene 226.94
    dioctyl adipate 361.02
    dimethyl sulfate 139.87
    ethyl butyrate 828.16
    methyl lactate 276.13
    butyl lactate 456.41
    diethyl carbonate 368.45
    propanediol butyl ether 846.7
    triethyl orthoformate 545.97
    p-tert-butyltoluene 247.01
    methyl 4-tert-butylbenzoate 295.96
    morpholine 2666.74
    tert-butylamine 2365.42
    n-dodecanol 334.28
    dimethoxymethane 674.63
    ethylene carbonate 505.11
    cyrene 306.98
    2-ethoxyethyl acetate 479.14
    2-ethylhexyl acetate 809.22
    1,2,4-trichlorobenzene 309.31
    4-methylpyridine 827.88
    dibutyl ether 1003.51
    2,6-dimethyl-4-heptanol 649.45
    DEF 793.23
    dimethyl isosorbide 684.12
    tetrachloroethylene 742.99
    eugenol 308.16
    triacetin 385.21
    span 80 757.55
    1,4-butanediol 563.57
    1,1-dichloroethane 1140.97
    2-methyl-1-pentanol 1068.06
    methyl formate 341.44
    2-methyl-1-butanol 1823.02
    n-decane 191.89
    butyronitrile 1757.01
    3,7-dimethyl-1-octanol 699.09
    1-chlorooctane 439.1
    1-chlorotetradecane 156.16
    n-nonane 218.42
    undecane 132.63
    tert-butylcyclohexane 203.83
    cyclooctane 234.91
    cyclopentanol 2102.7
    tetrahydropyran 3039.96
    tert-amyl methyl ether 853.0
    2,5,8-trioxanonane 784.14
    1-hexene 1510.88
    2-isopropoxyethanol 732.18
    2,2,2-trifluoroethanol 204.69
    methyl butyrate 671.43

    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
Clove bud (Malagasy) 8000-34-8 Eugenia caryophyllus (Spreng.) Bullock & Harrison (E.caryophyllata Thunb.) 0.03%
Ginger (Vietnam) 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.27%
Narcissus tazetta absolute 2 8023-75-4 Narcissus tazetta L., fam. Amaryllidaceae 0.1%
Rosa rugosa Rosa rugosa Thunb., var. plena Regel, fam. Rosaceae 0.1%
Aframomum melegueta Aframomum melegueta (Roscoe) K. Schum., fam. Zingiberaceae 0.6%
Cascarilla 2 8007-06-5 Croton eluteria Bennett, fam. Euphorbiaceae 0.01%
Ginger (Japan) 2 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.6%
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%
Pistacia lentiscus (Israel) 1b leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.05%
Pistacia lentiscus (Israel) 1a fruit 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.01%
Curcuma aeruginosa (Indonesia) Curcuma aeruginosa Roxb., fam. Zingiberaceae 0.1%
Curcuma heyneana (Indonesia) Curcuma heyneana Val., fam. Zingiberaceae 0.2%
Rosa rugosa (China) 2 Rosa rugosa Thunb., fam. Rosaceae 0.21%
Ginger (Taiwan) 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.3%
Ginger (China) 6 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.04%
Ginger (India) 6 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.36%
Lawsonia inermis flower 1a Lawsonia inermis L. (syn. L. alba Lam.), fam. Lythraceae 0.3%
Lawsonia inermis flower 1b Lawsonia inermis L. (syn. L. alba Lam.), fam. Lytraceae 0.7%
Curcuma aromatica (India) 1 petiole Curcuma aromatica Salisb., fam. Zingiberaceae 0.8%
Rosa rugosa (China) 1 Rosa rugosa Thunb. (hybrids), fam. Rosaceae 0.01%
Ginger (Tahiti) 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.26%
Curcuma aromatica (India) 2a leaf Curcuma aromatica Salisb., fam. Zingiberaceae 0.3%
Curcuma aromatica (India) 2b rhizome Curcuma aromatica Salisb., fam. Zingiberaceae 1.0%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 2.4%
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.1%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.1%
Turmeric (India) 5a rhizome 8024-37-1 Curcuma longa L., cv. Roma (C. domestica Val.), fam. Zingiberaceae 0.05%
Geranium (India) 14a 8000-46-2 Pelargonium species, cultivar Bourbon, fam. Geraniaceae 0.05%
Pepper, black (India) 4 8006-82-4 Piper nigrum L., fam. Piperaceae 0.01%
Douglas fir (Bulgaria) Pseudotsuga menziesii (Mirbel) Franco, fam. Pinaceae 0.05%
Banana passa headspace extract (Brazil) 89957-82-4 Musa cavendishii cultivar nanica, fam. Musaceae 1.2%
Papaya (Cameroon) headspace of ripe fruit Carica papaya L., 0.01%