4-(Dodecyloxy)benzoic acid

HCID 75330

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Basic information

CAS: 2312-15-4
Standard SMILES: CCCCCCCCCCCCOc1ccc(C(=O)O)cc1
InChIKey: ALQLYJHDBAKLBB-UHFFFAOYSA-N
Molecular formula: C19H30O3
Average molar mass: 306.4 g/mol
Monoisotopic mass: 306.21949482

Names & identifiers

Preferred name: 4-(Dodecyloxy)benzoic acid
IUPAC: 4-dodecoxybenzoic acid
English name: 4-Dodecyloxybenzoic acid
Molecular formula: C19H30O3
Molecular weight: 306.44

Names & synonyms

4-(Dodecyloxy)benzoic acid2312-15-4Benzoic acid, 4-(dodecyloxy)-Benzoic acid, p-(dodecyloxy)-p-(Dodecyloxy)benzoic acidNSC-4116AUS7B7WSFp-n-Dodecyloxybenzoic acidEINECS 219-004-04-(n-dodecyloxy)benzoic acidDTXSID40177689NSC 411

Show more names

RARECHEM AL BE 0564TIMTEC-BB SBB0080064-dodecoxybenzoicacipara-Dodecyloxybenzoic acid4-Dodecyloxybenzoic acid,98%4-(Dodecyloxy)benzoicAcid>

RefChem:516029DTXCID50100180219-004-04-Dodecyloxybenzoic acidp-Dodecyloxybenzoic acid4-n-Dodecyloxybenzoic acid4-dodecoxybenzoic acid4-(Dodecyloxy)benzoicAcid

Database identifiers

CAS: 2312-15-4
PubChem CID: 75330
DTXSID: DTXSID40177689
ChEMBL: CHEMBL3273778
UNII: 6AUS7B7WSF
EC Number: 219-004-0
Nikkaji: J113.541D

Properties

Computed structural properties

XLogP: 7.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 13
Heavy atoms: 22
Formal charge: 0
Complexity: 270

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical diffusion

Physicochemical properties

Melting point: 132 · 132-137 °C
Boiling point: 407.04 °C · 407.04°C (rough estimate)
Density: 1.0139 · 1.0139 (rough estimate)
refractive index: 1.549 · 1.5490 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.48 · 4.48±0.10(Predicted)
color: White to Almost white
Water Solubility: Insoluble in water. Soluble in N,N-Dimethylformamide.
BRN: 2215914 · 2215914
InChI: 1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21)
InChIKey: ALQLYJHDBAKLBB-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCOc1ccc(cc1)C(O)=O
CAS DataBase Reference: 2312 · 2312-15-4(CAS DataBase Reference)
FDA UNII: 6 AUS7B7WSF · 6AUS7B7WSF
NIST Chemistry Reference: 4 · Benzoic acid, 4-(dodecyloxy)-(2312-15-4)
UNSPSC Code: 12352103 · 12352103
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a