Compound: 1-HEPTANOL
SMILES: OCCCCCCC
InChIKey: BBMCTIGTTCKYKF-UHFFFAOYSA-N
Synonyms: 1-HEPTANOL, Heptan-1-ol, Heptyl alcohol, Heptanol, n-Heptanol, Enanthic alcohol, Hydroxy heptane, Hydroxyheptane, Hexyl carbinol, C7 alcohol, Pri-n-heptyl alcohol, Heptyl alcohol, primary, 1-heptyl alcohol, FEMA Number 2548, Heptyl alcohol (natural), DTXSID8021937, HSDB 1077, heptanol-1, HEPTYL ALCOHOL, N-, EINECS 203-897-9, BRN 1731686, AI3-15363, FEMA 2548, NSC-3703, 1-HEPTANOL [MI], n-C7H15OH, 1-HEPTANOL [HSDB], HEPTYL ALCOHOL [FCC], HEPTYL ALCOHOL [FHFI], DTXCID601937, CHEBI:43003, EC 203-897-9, 4-01-00-01731 (Beilstein Handbook Reference), EINECS 258-615-7, n Heptanol, Alcohol, Heptyl, 1 Heptanol, nHeptanol, n-heptylalcohol, 1Hydroxyheptane, nHeptyl alcohol, nHeptan1ol, NHeptanol1, Prinheptyl alcohol, RefChem:389041, l'Alcool Nheptylique primaire, DTXCID401507100, DTXSID401022221, 258-615-7, BBMCTIGTTCKYKF-UHFFFAOYSA-N, InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H, 111-70-6, n-Heptyl alcohol, Gentanol, n-Heptan-1-ol, Enanthyl alcohol, 1-Hydroxyheptane, Alcohol C-7, n-Heptanol-1, 53535-33-4, MFCD00002986, FEMA No. 2548, NSC 3703, Heptane-1-ol, l'Alcool n-heptylique primaire, NSC3703, 8JQ5607IO5, N-Heptanol-1 [French], CAS-111-70-6, l'Alcool N-heptylique primaire [French], UNII-8JQ5607IO5, 1-Heptanol purum, Alcohol C7, 1-Hept, Heptyl alcohol, 8CI, 1-Heptanol, 98%, n-Heptyl--d7 Alcohol, starbld0033280, SCHEMBL2076, SCHEMBL2077, SCHEMBL50312, SCHEMBL50313, WLN: Q7, SCHEMBL153949, SCHEMBL413361, CHEMBL273459, Heptyl alcohol, natural, 98%, orb2695130, orb3026098, SCHEMBL1414088, SCHEMBL1665109, SCHEMBL3267742, SCHEMBL4862462, SCHEMBL7862049, 1-Heptanol, analytical standard, SCHEMBL17181651, SCHEMBL17181655, SCHEMBL27337499, BDBM22605, Tox21_201247, Tox21_303470, 1-Heptanol, >=99.5% (GC), LMFA05000122, MSK014043, STL280281, Heptyl alcohol, >=97%, FCC, FG, AKOS000120104, EBC-605332, HY-W099504, MSK014043-100M, 1-Heptanol, purum, >=99.0% (GC), NCGC00249005-01, NCGC00257506-01, NCGC00258799-01, BP-31150, LS-13378, SY011338, n-Heptanol Solution in Methanol, 100ug/mL, CS-0152146, H0033, NS00007978, EN300-19352, F101569, Q113820, F0001-0245, Z104473596
Theoretical properties:
molecular_formula: C7H16O
molecular_weight: 116.20 g/mol
exact_mass: 116.120115130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 8
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: Fragrant
boiling_point: 349 °F at 760 mmHg (USCG, 1999)
melting_point: -29 °F (USCG, 1999)
density: 0.822 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Miscible with alcohol, ether
flash_point: 170 °F (USCG, 1999)
vapor_pressure: 0.21 [mmHg]
Descriptions:
pubchem: Heptan-1-ol is a primary alcohol that is heptane substituted by a hydroxy group at position 1. It has been isolated from Capillipedium parviflorum. It has a role as a flavouring agent, a fragrance, a gap junctional intercellular communication inhibitor and a plant metabolite. It is a primary alcohol and a heptanol.
chebi: A primary alcohol that is heptane substituted by a hydroxy group at position 1. It has been isolated from <em>Capillipedium parviflorum</em>.
chembl: 1-HEPTANOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Heptanol is an alcohol with a seven carbon chain and the structural formula of C7H16O or CH3(CH2)6OH. It is a clear colorless liquid that is very slightly soluble in water, but miscible with ether and ethanol.