Basic information
- CAS
16517-11-6- Standard 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- Molecular formula
- C17F35COOH
- Average molar mass
- 914.1 g/mol
- Monoisotopic mass
- 913.94176697
Names & identifiers
- Preferred name
- 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
- English name
- Perfluorooctadecanoic acid
- Molecular formula
- C18HF35O2
- Molecular weight
- 914.14
Names & synonyms
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
Show more names
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
Properties
Computed structural properties
- XLogP
- 11.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 37
- Rotatable bonds
- 16
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,440
Experimental & physicochemical properties
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]-
Physicochemical properties
- Melting point
- 162 · 162-164°C
- Boiling point
- 235 °C · 235°C 100mm
- Density
- 1.786 · 1.786±0.06 g/cm3(Predicted)
- Flash point
- 235 °C/100mm · 235°C/100mm
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Very Slightly, Heated)
- form
- Solid
- pka
- 0.52 · 0.52±0.10(Predicted)
- color
- White to Off-White
Safety & regulation
GHS classification
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.
Hazard information
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%)
Toxicology
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
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- ridadr
- 3261
- hs_code
- 2915907098
Chemistry & industry
Uses & manufacturing
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
Applications
UsesPerfluorooctadecanoic 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.
Suppliers30 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
Related reactions
1 records
Compound notes
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