CAS 1498-96-0 4-Butoxybenzoic acid (HCID 72971)

Names & identifiers

Preferred name: 4-Butoxybenzoic acid
IUPAC: 4-butoxybenzoic acid
English name: 4-N-BUTOXYBENZOIC ACID
Molecular formula: C11H14O3
Molecular weight: 194.23

Names & synonyms

4-Butoxybenzoic acid1498-96-04-n-Butoxybenzoic acidp-Butoxybenzoic acidBenzoic acid, 4-butoxy-p-Butyloxybenzoic acidp-n-Butoxybenzoic acidBenzoic acid, p-butoxy-4-Butyloxybenzoic acidp-n-Butyloxybenzoic acidZS36TKQ5W4P-(BUTYLOXY)BENZOIC ACID

Show more names

AKOS BBB/2584-butoxybenzoateTIMTEC-BB SBB000332RARECHEM AL BO 0489LABOTEST-BB LT00114430

4-(BUTYLOXY)BENZOIC ACIDEINECS 216-104-6NSC-60247AI3-12040P-(N-BUTOXY)BENZOIC ACIDDTXSID50164388NSC 60247RefChem:98232

Database identifiers

CAS: 1498-96-0
PubChem CID: 72971
DTXSID: DTXSID50164388
ChEMBL: CHEMBL1461767
UNII: ZS36TKQ5W4
EC Number: 216-104-6
Nikkaji: J150.374J

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 171

Physicochemical properties

Melting point: 147 · 147-150 °C (lit.)
Boiling point: 290.67 °C · 290.67°C (rough estimate)
Density: 1.113 · 1.1130 (rough estimate)
refractive index: 1.536 · 1.5360 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Soluble), DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 4.48 · 4.48±0.10(Predicted)
color: White to Off-White
InChI: 1S/C11H14O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
InChIKey: LAUFPZPAKULAGB-UHFFFAOYSA-N
SMILES: CCCCOc1ccc(cc1)C(O)=O
CAS DataBase Reference: 1498 · 1498-96-0(CAS DataBase Reference)
FDA UNII: 36 TKQ5W4 · ZS36TKQ5W4
UNSPSC Code: 12352103 · 12352103
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
Storage Class: 13 · 13 - Non Combustible Solids

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 (50%): 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 2 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (50%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29189900
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313