Compound: 2-Ethylhexan-1-ol
SMILES: OCC(CCCC)CC
InChIKey: YIWUKEYIRIRTPP-UHFFFAOYSA-N
Synonyms: 2-Ethylhexan-1-ol, 2-Ethylhexanol, 2-ETHYL-1-HEXANOL, 104-76-7, 2-Ethylhexyl alcohol, 1-Hexanol, 2-ethyl-, Ethylhexanol, 2-ETHYL HEXANOL, Alcohol, 2-ethylhexyl, 2-Aethylhexanol, FEMA No. 3151, DTXSID5020605, XZV7TAA77P, NSC-9300, DTXCID10605, CHEBI:16011, RefChem:471944, 203-234-3, xi-2-Ethyl-1-hexanol, MFCD00004746, 2-Aethylhexanol [German], 2-Ethyl-hexan-1-ol, Ethylhexanol, 2-, CAS-104-76-7, 2-ethyl 1-hexanol, CCRIS 2292, HSDB 1118, NSC 9300, EINECS 203-234-3, UNII-XZV7TAA77P, BRN 1719280, AI3-00940, 2-ethyhexanol, 2-ethyl-hexanol, 2-ethyl1-hexanol, 2-ethylhexylalcohol, 2-ethyl hexyl alcohol, (+/-)-2-ethylhexanol, EC 203-234-3, SCHEMBL16324, SCHEMBL50492, 4-01-00-01783 (Beilstein Handbook Reference), MLS002415694, CHEMBL31637, Alcohols,c7-9-iso-,c8-rich, orb3023606, orb3026060, SCHEMBL1274712, SCHEMBL3846687, SCHEMBL5032457, SCHEMBL8119828, 2-ETHYL HEXANOL [FCC], SCHEMBL27476599, SCHEMBL28975572, 2-Ethyl-1-hexanol, >=99%, FEMA 3151, NSC9300, 2-ETHYL-1-HEXANOL [MI], HMS2268N10, WLN: Q1Y4 & 2, 2-ETHYL-1-HEXANOL [FHFI], 2-ETHYL-1-HEXANOL [HSDB], 2-Ethyl-1-hexanol, >=99.6%, Tox21_202071, Tox21_300019, LMFA05000703, MSK001028, SBB059906, STL453673, 2-Ethyl-1-hexanol, >=99%, FG, 2-ETHYLHEXAN-1-OL [USP-RS], AKOS000120105, AKOS016843836, EBC-627099, MSK001028-100M, (+/-)-2-ETHYL-1-HEXANOL-, 2-Ethyl-1-hexanol, analytical standard, MSK001028-1000M, NCGC00091294-01, NCGC00091294-02, NCGC00091294-03, NCGC00254215-01, NCGC00259620-01, FE177893, LS-13540, SMR000112222, MSK001028-1000, CS-0016002, E0122, NS00001645, ST51046173, EN300-19353, 2-Ethylhexanol Solution in Methanol, 100ug/mL, C02498, D72516, 2-Ethyl-1-hexanol, puriss., >=99.0% (GC), 2-Ethylhexanol Solution in Methanol, 1000ug/mL, 2-Ethyl-1-hexanol, SAJ first grade, >=99.0%, 2-Ethylhexanol Solution in Methanol, 1000?g/mL, F240935, Q209388, doi:10.14272/YIWUKEYIRIRTPP-UHFFFAOYSA-N.1, 2-Ethylhexan-1-ol, United States Pharmacopeia (USP) Reference Standard, InChI=1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H
Theoretical properties:
molecular_formula: C8H18O
molecular_weight: 130.23 g/mol
exact_mass: 130.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 9
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Mild, oily, sweet, slightly floral odor reminiscent of rose
boiling_point: 363 to 365 °F at 760 mmHg (NTP, 1992)
melting_point: -105 °F (NTP, 1992)
density: 0.834 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: less than 1 mg/mL at 64 °F (NTP, 1992)
flash_point: 178 °F (NTP, 1992)
vapor_pressure: 0.05 mmHg at 68 °F (NTP, 1992)
Descriptions:
pubchem: 2-ethylhexan-1-ol is a primary alcohol that is hexan-1-ol substituted by an ethyl group at position 2. It has a role as a volatile oil component and a plant metabolite.
chebi: A primary alcohol that is hexan-1-ol substituted by an ethyl group at position 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Ethylhexanol (abbreviated 2-EH) is an organic compound with the chemical formula CH3CH2CH2CH2CH(CH2CH3)CH2OH. It is a branched, eight-carbon chiral alcohol. It is a colorless liquid that is poorly soluble in water but soluble in most organic solvents. It is produced on a large scale (>2,000,000,000 kg/y) for use in numerous applications such as solvents, flavors, and fragrances and especially as a precursor for production of other chemicals such as emollients and plasticizers. It is encountered in plants, fruits, and wines. The odor has been reported as "heavy, earthy, and slightly floral" for the R enantiomer and "a light, sweet floral fragrance" for the S enantiomer.