基本情報
- CAS
16517-11-6- 標準SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
ZTSDOGSKTICNPQ-UHFFFAOYSA-N- 分子式
- C17F35COOH
- 平均分子量
- 914.1 g/mol
- 単同位体質量
- 913.94176697
名称と識別子
- 優先名称
- Perfluorooctadecanoic acid
- IUPAC
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluorooctadecanoic acid
- 現地名
- ペンタトリアコンタフルオロオクタデカン酸
- 英語名
- Perfluorooctadecanoic acid
- 分子式
- C18HF35O2
- 分子量
- 914.14
名称と別名
Perfluorooctadecanoic acid16517-11-6Perfluorostearic acidOctadecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluoro-DTXSID1066071RefChem:1113568240-582-5pentatriacontafluorooctadecanoic acidOctadecanoic acid, pentatriacontafluoro-PerfluorooctadecanoicacidPFODA2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluorooctadecanoic acid
名称をさらに表示
ペンタトリアコンタフルオロステアリン酸ペンタトリアコンタフルオロオクタデカン酸2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-ペンタトリアコンタフルオロオクタデカン酸ペルフルオロオクタデカン酸パーフルオロオクタデカン酸パーフルオロオクタデカン酸, 97%PerfluorooctadecanoicPerfluorooctadecanoicacid97%Perfluorooctadecanoic acid 97%Pentatriacontafluorostearic acidperfluoroheptadecacarboxylic acidpentatriacontafluoro-octadecanoicaci
PFOcDAPERFLUOROOCTADECANOATEPerfluoro-n-octadecanoic acidPerfluorooctadecanoic acid (PFODA)Perfluorooctadecanoi?c AcidPerfluorooctadecanoic acid 50 microg/mL in Methanol:WaterC18HF35O2EINECS 240-582-5
データベース識別子
- CAS
16517-11-6、798556-82-8- PubChem CID
- 167547
- DTXSID
DTXSID1066071- EC Number
- 240-582-5
- Nikkaji
- J318.227D
物性
構造計算による物性
- XLogP
- 11.6
- 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
- 37
- 回転可能結合数
- 16
- 重原子数
- 55
- 形式電荷
- 0
- 複雑度
- 1,440
実験および物理化学的性質
PFAS
PFAS -> Perfluorocarboxylic acids
PFAS -> OECD Category
PFAS -> Other/unspecified
PFAS -> Other/unspecified
PFAS -> Other/unspecified
PFAS (C18HF35O2)
Collision Cross Section
243.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]
243.53 Ų [M-H]-
物理化学的性質
- 融点
- 162 · 162-164°C
- 沸点
- 235 °C · 235°C 100mm
- 比重(密度)
- 1.786 · 1.786±0.06 g/cm3(Predicted)
- 闪点
- 235 °C/100mm · 235°C/100mm
- 貯蔵温度
- -20 °C · -20°C Freezer, Under inert atmosphere
- 溶解性
- DMSO（ごくわずか、加熱）
- 外見
- 個体
- 酸解離定数(Pka)
- 0.52 · 0.52±0.10(Predicted)
- 色
- ホワイトからオフホワイト
- 水溶解度
- 水に不溶。
- 主な用途
- 環境
- InChIKey
- ZTSDOGSKTICNPQ-UHFFFAOYSA-N
- SMILES
- FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O
- CAS データベース
- 16517 · 16517-11-6(CAS DataBase Reference)
- EPAの化学物質情報
- Octadecanoic acid, pentatriacontafluoro- (16517-11-6)
安全と法規制
GHS分類
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Hazard Traits - Hazard Trait Undefined
S - indicates a substance that is identified in a final Significant New Use Rule.
Hazard Classes and CategoriesSkin Corr. 1B (100%)
毒性情報
RAIS Toxicity Values
0.04
WI Current
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
2.50e+03
3.30e+04
8.00e+02
1.0E-02(G)
2.20e+02
4.00e-02
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
7.60e+03
9.80e+04
2.40e+03
1.0E-02 (G)
4.00e-02
Volatile
安全データ
- wgk
- WGK 3
- tsca
- TSCA listed
- ridadr
- 3261
- hs_code
- 2915907098
- risk_code
- 34
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- II
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Dam. 1Lact.Repr. 1BSTOT RE 1
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
用途と製造
Uses
• Detected in ski wax [Ref: Plassmann2013]
non-polymer PFAS -> Sports articles -> Ski wax
Use Classification
PFAS -> PFcarboxylic acids (PFCA)
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
General Manufacturing InformationOctadecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluoro-: ACTIVE
応用分野
使用Perfluorooctadecanoic acid is a contaminant found in source water and treated drinking water from 25 drinking water treatment plants. It can also be found in discarded carpet and clothing in landfill leachate under biological active and abiotic conditions.
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