CAS 1083-27-8 Hexylparaben (HCID 14127)

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Basic information

CAS: 1083-27-8
Standard SMILES: CCCCCCOC(=O)c1ccc(O)cc1
InChIKey: ULULAZKOCFNOIM-UHFFFAOYSA-N
Molecular formula: C13H18O3
Average molar mass: 222.28 g/mol
Monoisotopic mass: 222.12559443

Names & identifiers

Preferred name: Hexylparaben
IUPAC: hexyl 4-hydroxybenzoate
English name: HEXYL 4-HYDROXYBENZOATE
Molecular formula: C13H18O3
Molecular weight: 222.28

Names & synonyms

Hexyl 4-hydroxybenzoate1083-27-8HexylparabenHexyl p-hydroxybenzoateBenzoic acid, 4-hydroxy-, hexyl esterp-Hydroxybenzoic acid hexyl ester4-Hydroxybenzoic Acid Hexyl EsterHexyl 4-hydroxybenzoatp-Oxybenzoesaurehexylesterp-Oxybenzoesaeurehexylester4-HydroxybenzoesaeurehexylesterDTXSID1044514

Show more names

N-HEXYLPARABENhexylp-hydroxybenzoateN-HEXYL P-HYDROXYBENZOATEN-HEXYL 4-HYDROXYBENZOATEHexyl 4-Hydroxybenzoate >n-Hexyl 4-Hydroxybenzoate D4p-hydroxy-benzoicacihexylesterp-hydroxybenzoicacidhexylester

p-Oxybenzoesaurehexylester [German]BRN 2723592BENZOIC ACID, p-HYDROXY-, HEXYL ESTER14Y8G9635EDTXCID9024514RefChem:788324Benzoic acid, 4-hydroxy-, hexyl ester (9CI)679-688-5

Database identifiers

CAS: 1083-27-8
PubChem CID: 14127
DTXSID: DTXSID1044514
ChEMBL: CHEMBL2271366
UNII: 14Y8G9635E
EC Number: 679-688-5
Nikkaji: J87.218K

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 16
Formal charge: 0
Complexity: 195

Experimental & physicochemical properties

Collision Cross Section161.1 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1044514]

Physicochemical properties

Melting point: 53 °C · 53°C
Boiling point: 171 °C/2mmHg · 171°C/2mmHg(lit.)
Density: 1.085 · 1.0850 (rough estimate)
refractive index: 1.494 · 1.4940 (estimate)
storage temp.: 2 · 2-8°C, stored under nitrogen
solubility: soluble in Methanol
form: powder to crystal
pka: 8.24 · 8.24±0.15(Predicted)
color: White to Almost white
Water Solubility: 137.6 mg/L · 137.6mg/L(25 ºC)
LogP: 4.35 · 4.350
CAS DataBase Reference: 1083 · 1083-27-8(CAS DataBase Reference)

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]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

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

Safety data

rtecs: DH2204000
hs_code: 2916399090
Toxicity: mouse,LD50,subcutaneous,3400mg/kg (3400mg/kg),BEHAVIORAL: ANALGESIAPERIPHERAL NERVE AND SENSATION: LOCAL ANESTHETIC,Archives Internationales de Pharmacodynamie et de Therapie. Vol. 128, Pg. 135, 1960.
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H315-H317-H319
Precautionary statements: P261-P264-P272-P280-P302+P352+P333+P313+P363-P305+P351+P338+P337+P313-P501

Chemistry & industry

Applications

UsesHexyl 4-Hydroxybenzoate is used in preparation method of Propranolol Hydrochloride cubic liquid crystal gel.

Suppliers66 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

盐城通铭生物科技有限公司15195160625 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

郑州汇聚化工有限公司13393710386 · [email protected]

Related reactions

1 records

New reaction record

HRID 484359As reactantuspto-grants-1993_07

Compound notes

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