8-Phenyloctanoic acid

HCID 520273

Notes Reactions

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Basic information

CAS: 26547-51-3
Standard SMILES: O=C(O)CCCCCCCc1ccccc1
InChIKey: VZECIAZMSHBQOC-UHFFFAOYSA-N
Molecular formula: C14H20O2
Average molar mass: 220.31 g/mol
Monoisotopic mass: 220.14632988

Names & identifiers

Preferred name: 8-Phenyloctanoic acid
IUPAC: 8-phenyloctanoic acid
English name: 8-PHENYLOCTANOIC ACID
Molecular formula: C14H20O2
Molecular weight: 220.31

Names & synonyms

8-Phenyloctanoic acid26547-51-3DTXSID30334300RefChem:107337DTXCID00285390670-943-6VZECIAZMSHBQOC-UHFFFAOYSA-NBenzeneoctanoic acidMFCD00037802omega-PHENYL OCTANOIC ACID8-phenyl octanoic acid8-phenyl-octanoic acid

Show more names

8-phenyloctanoate

8-Phenyloctanoicacid,97%8-Phenyloctanoic acid 95%+SCHEMBL1008045SCHEMBL9129063RARECHEM AH CK 0157AKOS015840678AS-57321SY032391

Database identifiers

CAS: 26547-51-3
PubChem CID: 520273
DTXSID: DTXSID30334300
EC Number: 670-943-6
Nikkaji: J401.123F

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 16
Formal charge: 0
Complexity: 183

Physicochemical properties

Melting point: 27 °C · 27 °C
Boiling point: 150 °C · 150 °C
Density: 1.02 · 1.020±0.06 g/cm3(Predicted)
refractive index: 1.502 · 1.5020
Flash point: 150 · 150-152°C/0.1mm
storage temp.: 2 · 2-8°C
pka: 4.78 · 4.78±0.10(Predicted)
Appearance: White to off-white Solid
Water Solubility: Insoluble in water.
BRN: 2050336 · 2050336
CAS DataBase Reference: 26547 · 26547-51-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H315-H319
Precautionary statements: P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313

Chemistry & industry

Applications · 1 item

Uses8-Phenyloctanoic acid is an n- phenylalkanoic acids which is an intermediate that support bacterial growth. Pseudomonas p utida disrupted in the gene that encodes the 3-ketoacyl-CoA thiolase (fadA), was cultured in a chemically defined medium containing 8-Phenyloctanoic acid as aromatic fatty acids.