Pentadecanoic Acid (HCID 13849)

名称と識別子

優先名称: Pentadecanoic Acid
IUPAC: pentadecanoic acid
英語名: Pentadecanoic acid
分子式: C15H30O2
分子量: 242.4

名称と別名

PENTADECANOIC ACID1002-84-2Pentadecylic acidn-Pentadecanoic acidC15:0DTXSID2021652CCW02D961FNSC-28486CHEBI:42504DTXCID601652FEMA NO. 4334NSC28486

名称をさらに表示

fatty acid 15:0RefChem:171339213-693-1Pentadecyclic acidn-Pentadecylic acidMFCD00002745NSC 28486Pentadecanoic acid, 99%

データベース識別子

CAS: 1002-84-2
PubChem CID: 13849
DTXSID: DTXSID2021652
ChEMBL: CHEMBL460025
ChEBI: CHEBI:42504
UNII: CCW02D961F
EC Number: 213-693-1
Nikkaji: J3.656K

物性

構造計算による物性

XLogP: 5.8
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 13
重原子数: 17
形式電荷: 0
複雑度: 166

実験および物理化学的性質

Melting Point · 2 件

52.3 °C

53 °C

Physical Description · 3 件

Other Solid

White crystalline solid; [Alfa Aesar MSDS]

Solid

Kovats Retention Index · 3 件

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 件

165.1 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]

162.72 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

165.34 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

165.59 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

165.1 Å² [M-H]-；165 Å² [M-H]-

物理化学的性質

融点: 52.3 °C · 52.3 °C
沸点: 339.1 °C · 339.1 °C
比重(密度): 0.895 · 0.895±0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.78 · 4.78±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

Regulatory Information · 3 件

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%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

0.18 [mg/m3]

1.9 [mg/m3]

12 [mg/m3]

法規制情報

Regulatory Information · 3 件

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

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H315

化学と産業

薬理情報

Tissue LocationsAdipose Tissue

Cellular LocationsCytoplasm；Extracellular；Membrane

用途と製造

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 件

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

Pentadecanoic acid: ACTIVE