Heptadecanoic Acid
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基本情報
- CAS
506-12-7- 標準SMILES
CCCCCCCCCCCCCCCCC(=O)O- InChIKey
KEMQGTRYUADPNZ-UHFFFAOYSA-N- 分子式
- C17H34O2
- 平均分子量
- 270.5 g/mol
- 単同位体質量
- 270.25588033
概要
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.
名称と識別子
- 優先名称
- Heptadecanoic Acid
- IUPAC
- heptadecanoic acid
- 英語名
- Heptadecanoic acid
- 分子式
- C17H34O2
- 分子量
- 0
名称と別名
HEPTADECANOIC ACID506-12-7Margaric acidn-Heptadecanoic acidMargarinic acidn-Heptadecylic acidn-Heptadecoic acidHeptadecylic acidC17:0V987Y9OZ8LDTXSID5021596NSC-3743
名称をさらに表示
CHEBI:32365fatty acid 17:0RefChem:922841DTXCID201596208-027-1MFCD00002751Normal-heptadecanoic acidFA 17:0
データベース識別子
- 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
物性
構造計算による物性補完中
- XLogP
- 6.9
- 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
- 15
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 190
実験および物理化学的性質
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]
170.78 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
172.8 Ų [M-H]-
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 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.
危険有害性情報
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%)
化学と産業
薬理情報
Tissue LocationsAdipose Tissue
Cellular LocationsCytoplasm
用途と製造
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
関連反応
6 件
化合物ノート
読み込み中…