Basic information
- CAS
1002-84-2- Standard SMILES
CCCCCCCCCCCCCCC(=O)O- InChIKey
WQEPLUUGTLDZJY-UHFFFAOYSA-N- Molecular formula
- C15H30O2
- Average molar mass
- 242.4 g/mol
- Monoisotopic mass
- 242.2245802
Names & identifiers
- Preferred name
- Pentadecanoic Acid
- IUPAC
- pentadecanoic acid
- English name
- Pentadecanoic acid
- Molecular formula
- C15H30O2
- Molecular weight
- 242.4
Names & synonyms
Show more names
Database identifiers
- CAS
1002-84-2- PubChem CID
- 13849
- DTXSID
DTXSID2021652- ChEMBL
CHEMBL460025- ChEBI
CHEBI:42504- UNII
- CCW02D961F
- EC Number
- 213-693-1
- Nikkaji
- J3.656K
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 13
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 166
Experimental & physicochemical properties
Melting Point
52.3 °C
53 °C
Physical Description
Other Solid
White crystalline solid; [Alfa Aesar MSDS]
Solid
Kovats Retention Index
1823;1823;1844;1845;1844;1844;1839;1860;1865;1867;1867;1869;1869;1868;1840;1843;1843;1857;1842;1845
1867.1;1869;1857;1857;1868.4;1863;1867;1878;1857;1887;1872;1869;1872;1865;1833;1869;1877;1890;1857;1845
2791;2779;2791;2819;2821;2822;2822;2809;2822;2822;2822;2822;2822;2809;2822;2822;2822;2819;2822;2839.5
Collision Cross Section
165.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]
162.72 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
165.34 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
165.59 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
165.1 Ų [M-H]-;165 Ų [M-H]-
Physicochemical properties
- Melting point
- 52.3 °C · 52.3 °C
- Boiling point
- 339.1 °C · 339.1 °C
- Density
- 0.895 · 0.895±0.06 g/cm3(Predicted)
- pka
- 4.78 · 4.78±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335-H413
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.7% (1 of 140) of reports.
Warning
H315 (99.3%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (99.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 140 reports by companies.;There are 8 notifications provided by 139 of 140 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Pentadecanoic acid
Pentadecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentadecanoic 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)
Pentadecanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Safety & protection
Protective Action Criteria (PAC)
0.18 [mg/m3]
1.9 [mg/m3]
12 [mg/m3]
Regulatory information
Regulatory Information
Chemical: Pentadecanoic acid
Pentadecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentadecanoic 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)
Pentadecanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335-H413
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Uses & manufacturing
General Manufacturing Information
Plastics Product Manufacturing;All Other Basic Organic Chemical Manufacturing;Miscellaneous Manufacturing;Food, beverage, and tobacco product manufacturing;Paper Manufacturing
Pentadecanoic acid: ACTIVE
Suppliers100 total
Additional notes
DefinitionChEBI: Pentadecanoic acid is a straight-chain saturated fatty acid containing fifteen-carbon atoms. It has a role as a plant metabolite, a food component, a Daphnia magna metabolite, a human blood serum 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 pentadecanoate.
Related reactions
Compound notes
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