Heptadecanoic Acid

HCID 10465CAS 506-12-7

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCCCCCCCCCCCCCC(=O)O
InChIKey: KEMQGTRYUADPNZ-UHFFFAOYSA-N
Molecular formula: C17H34O2
Average molar mass: 270.5 g/mol
Monoisotopic mass: 270.25588033

Overview

Heptadecanoic acid is a C17 saturated fatty acid and trace component of fats in ruminants. It has a role as a mammalian metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a margarate.

Names & identifiers

Preferred name: Heptadecanoic Acid
IUPAC: heptadecanoic acid
English name: Heptadecanoic acid
Molecular formula: C17H34O2
Molecular weight: 0

Names & synonyms

HEPTADECANOIC ACID506-12-7Margaric acidn-Heptadecanoic acidMargarinic acidn-Heptadecylic acidn-Heptadecoic acidHeptadecylic acidC17:0V987Y9OZ8LDTXSID5021596NSC-3743

Show more names

CHEBI:32365fatty acid 17:0RefChem:922841DTXCID201596208-027-1MFCD00002751Normal-heptadecanoic acidFA 17:0

Database identifiers

CAS: 506-12-7、63399-94-0、67701-03-5、68424-37-3
PubChem CID: 10465
DTXSID: DTXSID5021596
ChEMBL: CHEMBL1172910
ChEBI: CHEBI:32365
UNII: V987Y9OZ8L
EC Number: 208-027-1、264-123-3
Nikkaji: J43.341A

Properties

Computed structural properties

XLogP: 6.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 15
Heavy atoms: 19
Formal charge: 0
Complexity: 190

Experimental & physicochemical properties

Chemical ClassesBiological Agents -> Fatty Acids and Fats

Lipids · 2 items

Lipids -> Unambiguous Lipids

Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Straight chain fatty acids [FA0101]

SpringerMaterials PropertiesBoiling point

Solubility4.2 mg/L @ 25 °C (exp)

Boiling Point363.00 to 364.00 °C. @ 760.00 mm Hg

Melting Point61.3 °C

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 57.1% (80 of 140) of all reports.

Warning

H315 (42.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 140 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 4 items

Chemical: Heptadecanoic acid

Heptadecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Heptadecanoic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Restricted substance: Lead(2+) heptadecanoate

Heptadecanoic acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Heptadecanoic acid: Human health tier I assessment

Hazards SummaryCauses convulsions in intravenous lethal-dose studies of mice (LD50 = 36 mg/kg); [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]

EPA Safer ChemicalChemical: Heptadecanoic acid

Hazard Classes and CategoriesSkin Irrit. 2 (42.9%)