3-Heptanol

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  • Identifiers

    CAS number
    589-82-2

    Molecular formula
    C7H16O

    SMILES
    CCCCC(CC)O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1270.0

  • Odor profile

    Green 74.72%
    Fruity 71.82%
    Oily 71.23%
    Herbal 66.13%
    Fermented 62.77%
    Sweet 57.38%
    Musty 52.79%
    Earthy 50.73%
    Alcoholic 49.92%
    Pungent 44.56%

    Scent© AI

  • Properties

    XLogP3-AA
    2.2

    Molecular weight
    116.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    154°C

    Flash point est.
    55.75 ˚C

    Solubility expt.

    • insoluble in water; soluble in alcohol

  • Synonyms

    • heptan-3-ol
    • 3-HEPTANOL
    • 589-82-2
    • 3-Hydroxyheptane
    • Butyl ethyl carbinol
    • Ethyl butyl carbinol
    • FEMA No. 3547
    • (+/-)-3-Heptanol
    • DL-3-Heptanol
    • NSC 2586
    • (R)-heptan-3-ol
    • 1-Ethyl-1-pentanol
    • BUTYLETHYLCARBINOL
    • xi-3-Heptanol
    • EINECS 209-661-1
    • 12YBT48HMK
    • BRN 1719067
    • AI3-21994
    • NSC-2586
    • 3-HEPTANOL [FHFI]
    • DTXSID50862251
    • 4-01-00-01741 (Beilstein Handbook Reference)
    • 62701-49-9
    • UNII-12YBT48HMK
    • 3Hydroxyheptane
    • Ethylbutylcarbinol
    • heptanol-3
    • 3-Heptanol; 1-Ethyl-1-pentanol; 3-Hydroxyheptane; DL-3-Heptanol; NSC 2586;
    • 3-Heptyl Alcohol
    • n-Heptan-3-ol
    • MFCD00004586
    • Ethyl-n-butylcarbinol
    • nButyl ethyl carbinol
    • 3-Heptanol, 99%
    • 3-Heptanol, >=98%
    • SCHEMBL26280
    • CHEMBL452729
    • WLN: QY4&2
    • 3-Heptanol, analytical standard
    • CH3(CH2)3CHOHCH2CH3
    • DTXCID30811045
    • NSC2586
    • CHEBI:179170
    • 3-HEPTANOL, (+/-)-
    • NSC88870
    • LMFA05000483
    • NSC-88870
    • AKOS009156766
    • AS-81603
    • CS-0137777
    • H0035
    • NS00012516
    • E78220
    • EN300-6504531
    • Q4634146
    • InChI=1/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H
    • 209-661-1
    • 40617-58-1

  • Applications

    3‑Heptanol (CAS 589‑82‑2) is a linear secondary alcohol used as a medium‑strength solvent/co‑solvent in coatings, inks, adhesives, and industrial cleaners, providing moderate volatility, sufficient polarity to dissolve resins, oils, and certain additives, and low water miscibility; in organic synthesis it serves as an intermediate/feedstock for oxidation to 3‑heptanone, dehydration to 3‑heptene, and esterification to C7 esters (employed in aroma compositions, niche plasticizers, and synthetic lubricant components); in flavor and fragrance work, racemic or enantioenriched 3‑heptanol can act as a green/fruity note modifier and as a GC analytical reference; in colloid and emulsion technology it functions as a co‑surfactant/cosolvent to tune microemulsions; it can also be used as a chain‑transfer agent to control molecular weight in radical polymerizations and as a model compound for studying hydrogen‑bonding interactions.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2572.86
    methanol 1896.28
    isopropanol 2651.71
    water 0.67
    ethyl acetate 657.32
    n-propanol 2297.16
    acetone 961.4
    n-butanol 2295.13
    acetonitrile 829.84
    DMF 677.14
    toluene 307.03
    isobutanol 1657.21
    1,4-dioxane 1496.27
    methyl acetate 560.93
    THF 2361.91
    2-butanone 858.45
    n-pentanol 1374.85
    sec-butanol 2014.21
    n-hexane 828.51
    ethylene glycol 266.56
    NMP 538.23
    cyclohexane 689.18
    DMSO 1047.15
    n-butyl acetate 1446.2
    n-octanol 811.18
    chloroform 2351.28
    n-propyl acetate 616.53
    acetic acid 777.16
    dichloromethane 1637.26
    cyclohexanone 1255.82
    propylene glycol 575.57
    isopropyl acetate 422.69
    DMAc 381.31
    2-ethoxyethanol 842.23
    isopentanol 1640.61
    n-heptane 869.44
    ethyl formate 511.84
    1,2-dichloroethane 872.33
    n-hexanol 2369.52
    2-methoxyethanol 1378.87
    isobutyl acetate 402.41
    tetrachloromethane 520.8
    n-pentyl acetate 612.56
    transcutol 1695.2
    n-heptanol 948.75
    ethylbenzene 234.58
    MIBK 434.14
    2-propoxyethanol 1617.87
    tert-butanol 2470.6
    MTBE 1325.54
    2-butoxyethanol 962.68
    propionic acid 823.42
    o-xylene 194.99
    formic acid 156.24
    diethyl ether 1237.31
    m-xylene 204.41
    p-xylene 300.34
    chlorobenzene 444.86
    dimethyl carbonate 82.29
    n-octane 223.86
    formamide 177.2
    cyclopentanone 1068.41
    2-pentanone 754.17
    anisole 362.19
    cyclopentyl methyl ether 865.31
    gamma-butyrolactone 929.03
    1-methoxy-2-propanol 1126.65
    pyridine 995.78
    3-pentanone 399.46
    furfural 754.71
    n-dodecane 119.5
    diethylene glycol 727.08
    diisopropyl ether 364.07
    tert-amyl alcohol 1630.09
    acetylacetone 396.93
    n-hexadecane 128.06
    acetophenone 296.41
    methyl propionate 375.09
    isopentyl acetate 1133.67
    trichloroethylene 1240.36
    n-nonanol 642.51
    cyclohexanol 1411.87
    benzyl alcohol 383.55
    2-ethylhexanol 1478.14
    isooctanol 698.81
    dipropyl ether 1451.86
    1,2-dichlorobenzene 373.47
    ethyl lactate 240.02
    propylene carbonate 572.3
    n-methylformamide 456.11
    2-pentanol 1444.93
    n-pentane 602.53
    1-propoxy-2-propanol 1517.34
    1-methoxy-2-propyl acetate 583.22
    2-(2-methoxypropoxy) propanol 468.67
    mesitylene 147.99
    ε-caprolactone 980.36
    p-cymene 279.39
    epichlorohydrin 1078.24
    1,1,1-trichloroethane 910.72
    2-aminoethanol 756.15
    morpholine-4-carbaldehyde 692.15
    sulfolane 880.57
    2,2,4-trimethylpentane 184.03
    2-methyltetrahydrofuran 1888.9
    n-hexyl acetate 753.46
    isooctane 173.28
    2-(2-butoxyethoxy)ethanol 752.34
    sec-butyl acetate 372.91
    tert-butyl acetate 416.47
    decalin 202.34
    glycerin 499.53
    diglyme 1192.21
    acrylic acid 480.2
    isopropyl myristate 298.71
    n-butyric acid 1508.32
    acetyl acetate 246.71
    di(2-ethylhexyl) phthalate 234.49
    ethyl propionate 371.36
    nitromethane 633.68
    1,2-diethoxyethane 973.15
    benzonitrile 600.42
    trioctyl phosphate 232.49
    1-bromopropane 1225.22
    gamma-valerolactone 1116.22
    n-decanol 445.11
    triethyl phosphate 228.21
    4-methyl-2-pentanol 680.55
    propionitrile 1058.14
    vinylene carbonate 456.62
    1,1,2-trichlorotrifluoroethane 698.13
    DMS 220.5
    cumene 183.48
    2-octanol 647.44
    2-hexanone 751.83
    octyl acetate 358.43
    limonene 555.73
    1,2-dimethoxyethane 1393.65
    ethyl orthosilicate 258.21
    tributyl phosphate 258.73
    diacetone alcohol 519.51
    N,N-dimethylaniline 250.17
    acrylonitrile 772.81
    aniline 449.72
    1,3-propanediol 1126.79
    bromobenzene 457.72
    dibromomethane 1457.47
    1,1,2,2-tetrachloroethane 1128.74
    2-methyl-cyclohexyl acetate 484.81
    tetrabutyl urea 300.75
    diisobutyl methanol 625.29
    2-phenylethanol 561.15
    styrene 288.73
    dioctyl adipate 348.35
    dimethyl sulfate 112.0
    ethyl butyrate 801.99
    methyl lactate 210.49
    butyl lactate 462.49
    diethyl carbonate 393.41
    propanediol butyl ether 740.8
    triethyl orthoformate 531.94
    p-tert-butyltoluene 273.83
    methyl 4-tert-butylbenzoate 315.54
    morpholine 2013.39
    tert-butylamine 1964.58
    n-dodecanol 341.53
    dimethoxymethane 462.93
    ethylene carbonate 440.49
    cyrene 290.06
    2-ethoxyethyl acetate 471.43
    2-ethylhexyl acetate 861.14
    1,2,4-trichlorobenzene 400.62
    4-methylpyridine 839.38
    dibutyl ether 962.82
    2,6-dimethyl-4-heptanol 625.29
    DEF 583.58
    dimethyl isosorbide 616.62
    tetrachloroethylene 823.41
    eugenol 341.88
    triacetin 356.78
    span 80 668.39
    1,4-butanediol 449.91
    1,1-dichloroethane 1245.66
    2-methyl-1-pentanol 1017.34
    methyl formate 253.74
    2-methyl-1-butanol 1433.91
    n-decane 220.54
    butyronitrile 1552.7
    3,7-dimethyl-1-octanol 720.59
    1-chlorooctane 499.28
    1-chlorotetradecane 184.7
    n-nonane 253.42
    undecane 153.21
    tert-butylcyclohexane 225.53
    cyclooctane 207.57
    cyclopentanol 1433.68
    tetrahydropyran 2324.21
    tert-amyl methyl ether 768.96
    2,5,8-trioxanonane 716.16
    1-hexene 1464.24
    2-isopropoxyethanol 641.34
    2,2,2-trifluoroethanol 140.58
    methyl butyrate 641.72

    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
Peppermint (USA) 2 8006-90-4 Mentha piperita L. cultivar Mitcham, fam. Lamiaceae (Labiatae) 0.05%
Narcissus poeticus absolute 8023-75-4 Narcissus poeticus L., fam. Amaryllidaceae 0.1%
Peppermint (Mexico) 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 0.01%
Rocket leaf 2 headspace Eruca sativa L., fam. Brassicaceae 0.6%
Calamintha nepeta (France) Calamintha nepeta (L.) Savi ssp. nepeta, fam. Lamiaceae (Labiatae) 0.01%