Benzoic acid, 4-(pentyloxy)-

HCID 85153

Notes Reactions

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Basic information

CAS: 15872-41-0
Standard SMILES: CCCCCOc1ccc(C(=O)O)cc1
InChIKey: OZPPUPJQRJYTNY-UHFFFAOYSA-N
Molecular formula: C12H16O3
Average molar mass: 208.25 g/mol
Monoisotopic mass: 208.10994437

Names & identifiers

Preferred name: Benzoic acid, 4-(pentyloxy)-
IUPAC: 4-pentoxybenzoic acid
English name: 4-Pentyloxybenzoic acid
Molecular formula: C12H16O3
Molecular weight: 208.25

Names & synonyms

4-(Pentyloxy)benzoic acid4-n-Pentyloxybenzoic acidBenzoic acid, 4-(pentyloxy)-p-Pentoxybenzoic acidp-n-Pentyloxybenzoic acidp-(Pentyloxy)benzoic acidBenzoic acid, p-(pentyloxy)-NSC 71397AI3-12067DTXSID7065962RefChem:565933DTXCID1035107

Show more names

AKOS BBB/2574-amoxybenzoic acidRARECHEM AL BE 0239TIMTEC-BB SBB0077864-Pentyloxybenzoic ap-n-Amyloxybenzoic acid4-N-AMYLOXYBENZOIC ACID

Benzoic acid, p-(pentyloxy)-(8CI)681-464-715872-41-04-Pentyloxybenzoic acid4-Pentoxybenzoic acidp-Pentyloxybenzoic acid4-Amyloxybenzoic AcidMFCD00013990

Database identifiers

CAS: 15872-41-0
PubChem CID: 85153
DTXSID: DTXSID7065962
EC Number: 681-464-7
Nikkaji: J26.906I

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 183

Physicochemical properties

Melting point: 126 · 126-128 °C(lit.)
Boiling point: 307.45 °C · 307.45°C (rough estimate)
Density: 1.0989 · 1.0989 (rough estimate)
refractive index: 1.5 · 1.5000 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: almost transparency in Methanol
form: powder to crystal
pka: 4.49 · 4.49±0.10(Predicted)
color: White to Almost white
BRN: 1951836 · 1951836
CAS DataBase Reference: 15872 · 15872-41-0(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-Pentyloxybenzoic acid(15872-41-0)
EPA Substance Registry System: 4 · Benzoic acid, 4-(pentyloxy)- (15872-41-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-25-24-37-26
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29189900 · 29189900

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 (100%): 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 5 reports by companies from 2 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.