基本情報
- 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
名称をさらに表示
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
- 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
Lipids
Lipids -> Unambiguous Lipids
Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Straight chain fatty acids [FA0101]
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
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
化学と産業
薬理情報
用途と製造
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
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