Heptadecanoic Acid
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Basic information
- CAS
506-12-7- 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 propertiesFilling in
- XLogP
- 6.9
- Topological polar surface area
- 37.3 Ų
- 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
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
Physical Description
Liquid; Other Solid
Solid; [Merck Index]
Solid
Collision Cross Section
173.2 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]
173.41 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
173.49 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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%)
Chemistry & industry
Pharmacology
Tissue LocationsAdipose Tissue
Cellular LocationsCytoplasm
Uses & manufacturing
U.S. Production2023: 5,000,000 - <10,000,000 lb
Consumer UsesSoil amendments (fertilizers)
Industry UsesBinder
Use Classification
EPA Safer Chemical Functional Use Classes -> Surfactants
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Heptadecanoic acid: ACTIVE
Related reactions
6 records
Compound notes
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