Compound: octanoic acid
SMILES: O=C(O)CCCCCCC
InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
Synonyms: octanoic acid, caprylic acid, 124-07-2, n-octanoic acid, n-caprylic acid, Octylic acid, octoic acid, n-octylic acid, 1-heptanecarboxylic acid, n-Octoic acid, Enantic acid, Octic acid, C-8 acid, Caprylsaeure, Acido octanoico, Acide octanoique, Kaprylsaeure, Hexacid 898, FEMA No. 2799, Acidum octanocium, Kyselina kaprylova, Octansaeure, NSC-5024, Kortacid-0899, Emery 657, Prifac 2901, Prifac-2901, Lunac 8-95, acidum octanoicum, EDENOR C 8-98-100, OBL58JN025, Kortacid 0899, DTXSID3021645, n-octic acid, CHEBI:28837, Lunac 8-98, DTXCID501645, hydron;octanoate, fatty acid 8:0, RefChem:57810, 204-677-5, 1-octanoic acid, C8:0, n-octanoicacid, NSC 5024, MFCD00004429, OCTANOIC ACID (CAPRYLIC ACID), Acid C8, Caprylic  acid-8-13C, Octanoic  acid-7-13C, CH3-[CH2]6-COOH, NSC5024, Caprylic acid (NF), NCGC00090957-01, Octanoic acid (USAN), 0ctanoic acid, CAPRYLIC ACID [NF], OCTANOIC ACID [USAN], 287111-08-4, Caprylic acid (natural), Acide octanoique [French], Acido octanoico [Spanish], Acidum octanocium [Latin], Kyselina kaprylova [Czech], Octanoic acid [USAN:INN], CAS-124-07-2, CCRIS 4689, HSDB 821, EINECS 204-677-5, BRN 1747180, UNII-OBL58JN025, caprylic-acid, octanic acid, AI3-04162, Caprylic acid CRS, Copper as octanoate, Octanoic acid, 99%, n-heptanecarboxylic acid, Acid C8; Caprylic acid, Octanoic acid (Standard), Heptane-1-carboxylic acid, Octanoic acid, >=98%, Octanoic acid, >=99%, bmse000502, EC 204-677-5, CAPRYLIC ACID [MI], OCTANOIC ACID [II], SCHEMBL3933, WLN: QV7, NCIOpen2_002902, NCIOpen2_009358, Octanoic acid (USAN/INN), OCTANOIC ACID [INN], OCTANOIC ACID [FHFI], OCTANOIC ACID [HSDB], 4-02-00-00982 (Beilstein Handbook Reference), MLS002415762, Octanoic acid, >=96.0%, caprylic acid (octanoic acid), CAPRYLIC ACID [VANDF], IS_D15-OCTANOIC ACID, SCHEMBL198163, SCHEMBL205397, SCHEMBL297075, SCHEMBL297688, OCTANOIC ACID [MART.], CHEMBL324846, GTPL4585, Octanoic acid, >=98%, FG, orb1691295, QSPL 011, QSPL 184, SCHEMBL1261586, SCHEMBL1263187, SCHEMBL4272397, SCHEMBL4426926, SCHEMBL6802608, CAPRYLIC ACID [USP-RS], OCTANOIC ACID [WHO-DD], Octanoic Acid, Standard For Gc, MSK1706, HMS2270A23, HMS5085C16, Octanoic acid, analytical standard, CAPRYLIC ACID [EP IMPURITY], STR10050, Tox21_111045, Tox21_201279, Tox21_300345, BDBM50485608, CAPRYLIC ACID [EP MONOGRAPH], EBC-03109, FA 8:0, HY-41417R, LMFA01010008, s6296, SBB060020, STL282742, AKOS000118802, Octanoic acid, natural, >=98%, FG, DB04519, FA(8:0), FO34504, Octanoic acid, for synthesis, 99.5%, NCGC00090957-02, NCGC00090957-03, NCGC00090957-04, NCGC00090957-05, NCGC00254446-01, NCGC00258831-01, BP-27909, HY-41417, SMR001252279, CS-0016549, NS00008861, O0027, ST51046283, EN300-21305, C06423, D05220, SBI-0633446.0002, F094565, Q409564, SR-01000865607, SR-01000865607-2, BRD-K35170555-001-07-9, BRD-K35170555-001-09-5, Z104495238, CAPRYLIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC], Octanoic acid, certified reference material, TraceCERT(R), 43FDA9D7-2300-41E7-A373-A34F25B81553, Caprylic acid, European Pharmacopoeia (EP) Reference Standard, Caprylic acid, United States Pharmacopeia (USP) Reference Standard, Caprylic Acid (Octanoic Acid), Pharmaceutical Secondary Standard; Certified Reference Material
Theoretical properties:
molecular_formula: C8H16O2
molecular_weight: 144.21 g/mol
exact_mass: 144.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 10
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: SOLIDIFIES TO LEAFY CRYSTALS WHEN COLD
color: SOLIDIFIES TO LEAFY CRYSTALS WHEN COLD
odor: FAINT, FRUITY-ACID ODOR
boiling_point: 463.5 °F at 760 mmHg (NTP, 1992)
melting_point: 61 to 62 °F (NTP, 1992)
density: 0.91 (USCG, 1999) - Less dense than water; will float
solubility: less than 1 mg/mL at 64 °F (NTP, 1992)
flash_point: 230 °F (NTP, 1992)
vapor_pressure: 1 mmHg at 198.1 °F ; 5 mmHg at 237.4 °F; 760 mmHg at 459.5 °F (NTP, 1992)
Descriptions:
pubchem: Octanoic acid is a straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid. It has a role as an antibacterial agent, an Escherichia coli metabolite and a human metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an octanoate.
chebi: A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid.
chembl: OCTANOIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Caprylic acid (from Latin  capra 'goat'), also known under the systematic name octanoic acid or C8 acid, is a saturated fatty acid, medium-chain fatty acid (MCFA). It has the structural formula H3C−(CH2)6−COOH, and is a colorless oily liquid that is minimally soluble in water with a slightly unpleasant rancid-like smell and taste. Salts and esters of octanoic acid are known as octanoates or caprylates. The name of the related acyl group is octanoyl, capryloyl, or caprylyl. It is a common industrial chemical, which is produced by oxidation of the C8 aldehyde. Its compounds are found naturally in the milk of various mammals and as a minor constituent of coconut oil and palm kernel oil.
Two other acids are named after goats via the Latin word capra: caproic acid (C6) and capric acid (C10). Together, these three fatty acids comprise 15% of the fatty acids in goat milk fat.