Basic information
- CAS
5581-75-9- Standard SMILES
O=C(O)CCCCCc1ccccc1- InChIKey
JTXZPQIXIXYMDY-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Names & identifiers
- Preferred name
- 6-Phenylhexanoic Acid
- IUPAC
- 6-phenylhexanoic acid
- English name
- 6-Phenylhexanoic acid
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
6-Phenylhexanoic acid5581-75-9Benzenehexanoic acid6-Phenylcaproic acidUNII-43U2R7T4EC43U2R7T4ECNSC 66179NSC-66179DTXSID90204398HEXANOIC ACID, 6-PHENYL-RefChem:105234DTXCID90126889
Show more names
Phenylhexanoic acidRARECHEM AH CK 01566-PhenylhexanoicAcid>6-Phenylhexanoic acid,99%6-Phenylhexanoic acid 98%6-Phenylhexanoic acid, 98+%
622-564-2JTXZPQIXIXYMDY-UHFFFAOYSA-NMFCD00014381phenyl hexanoic acid6-phenyl-hexanoic acid6-Phenylhexanoic acid, 98%SCHEMBL297997SCHEMBL503837
Database identifiers
- CAS
5581-75-9- PubChem CID
- 79695
- DTXSID
DTXSID90204398- UNII
- 43U2R7T4EC
- EC Number
- 622-564-2
- Nikkaji
- J261.082E
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 160
Physicochemical properties
- Melting point
- 17 · 17-19°C
- Boiling point
- 201 · 201-202 °C24 mm Hg(lit.)
- Density
- 1.022 g/mL · 1.022 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.51(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Store at room temperature
- solubility
- Difficult to mix.
- pka
- 4.78 · 4.78±0.10(Predicted)
- form
- Solid
- color
- White
- Water Solubility
- 479.8 mg/L · 479.8mg/L(30 ºC)
- BRN
- 1950106 · 1950106
- InChI
- InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)
- InChIKey
- JTXZPQIXIXYMDY-UHFFFAOYSA-N
- SMILES
- C1(CCCCCC(O)=O)=CC=CC=C1
- CAS DataBase Reference
- 5581 · 5581-75-9(CAS DataBase Reference)
- FDA UNII
- 43 U2R7T4EC · 43U2R7T4EC
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29163900 · 29163900
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (88.9%): 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 45 reports by companies from 5 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. 2A (100%)；STOT SE 3 (88.9%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29163900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses6-Phenylhexanoic Acid (cas# 5581-75-9) is a compound useful in organic synthesis.
General Description6-Phenylhexanoic acid is an arylalkanoic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
47 records
Compound notes
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