Pentadecanoic Acid
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基本情報
- CAS
1002-84-2- 標準SMILES
CCCCCCCCCCCCCCC(=O)O- InChIKey
WQEPLUUGTLDZJY-UHFFFAOYSA-N- 分子式
- C15H30O2
- 平均分子量
- 242.4 g/mol
- 単同位体質量
- 242.2245802
概要
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, an algal metabolite and a human blood serum metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a pentadecanoate.
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-28486fatty acid 15:0FEMA NO. 4334CHEBI:42504DTXCID601652
名称をさらに表示
NSC28486RefChem:171339213-693-1Pentadecyclic acidn-Pentadecylic acidMFCD00002745NSC 28486Pentadecanoic
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補完中
- XLogP
- 5.8
- 極性表面積
- 37.3 Ų
- 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
Chemical ClassesOther Classes -> Organic Acids
Lipids
Lipids -> Unambiguous Lipids
Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Straight chain fatty acids [FA0101]
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Melting Point
52.3 °C
53 °C
Physical Description
Other Solid
White crystalline solid; [Alfa Aesar MSDS]
Solid
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]-
物理化学的性質
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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]
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.
危険有害性情報
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)
REACH registered substance: Pentadecanoic acid (EC: 213-693-1)
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
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%)
安全と保護具
Protective Action Criteria (PAC)
0.18 [mg/m3]
1.9 [mg/m3]
化学と産業
薬理情報
Tissue LocationsAdipose Tissue
Cellular LocationsCytoplasm
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
Consumer UsesSoil amendments (fertilizers)
Industry UsesLubricating agent
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Plastics Product Manufacturing
Pentadecanoic acid: ACTIVE
関連反応
18 件
化合物ノート
読み込み中…