Pentadecanoic Acid

HCID 13849

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

PENTADECANOIC ACID1002-84-2Pentadecylic acidn-Pentadecanoic acidC15:0DTXSID2021652CCW02D961FNSC-28486CHEBI:42504DTXCID601652FEMA NO. 4334NSC28486
Show more names
fatty acid 15:0RefChem:171339213-693-1Pentadecyclic acidn-Pentadecylic acidMFCD00002745NSC 28486Pentadecanoic acid, 99%

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

Experimental & physicochemical properties

Melting Point · 2 items

52.3 °C

53 °C

Physical Description · 3 items

Other Solid

White crystalline solid; [Alfa Aesar MSDS]

Solid

Kovats Retention Index · 3 items

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 · 5 items

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

Safety & regulation

GHS classification

GHS Classification · 6 items

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 · 3 items

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

Other Safety InformationIMAP assessments - Pentadecanoic acid: Human health tier I assessment;Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryCauses convulsions in intravenous lethal-dose studies of mice (LD50 = 54 mg/kg); [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (99.3%);Eye Irrit. 2 (99.3%);STOT SE 3 (95.7%)

Safety & protection

Protective Action Criteria (PAC) · 3 items

0.18 [mg/m3]

1.9 [mg/m3]

12 [mg/m3]

Regulatory information

Regulatory Information · 3 items

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

Tissue LocationsAdipose Tissue
Cellular LocationsCytoplasm;Extracellular;Membrane

Uses & manufacturing

UsesIn serum as a marker for intake of milk fat. [ChemIDplus]
U.S. Production2023: 1,000,000 - <5,000,000 lb;2022: 1,000,000 - <5,000,000 lb;2021: 1,000,000 - <5,000,000 lb;2020: 1,000,000 - <5,000,000 lb
Consumer UsesSoil amendments (fertilizers);Binder
Industry UsesLubricating agent;Binder;Surfactant (surface active agent);Soil amendments (fertilizers);Anti-static agent
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information · 2 items

Plastics Product Manufacturing;All Other Basic Organic Chemical Manufacturing;Miscellaneous Manufacturing;Food, beverage, and tobacco product manufacturing;Paper Manufacturing

Pentadecanoic acid: ACTIVE

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海康朗生物科技有限公司021-61998208 18217752821 · [email protected]
Additional notes · 1 item

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

18 records

Compound notes

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