16-Bromohexadecanoic acid

HCID 620397CAS 2536-35-8

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)CCCCCCCCCCCCCCCBr
InChIKey: PFNCOYVEMJYEED-UHFFFAOYSA-N
Molecular formula: C16H31BrO2
Average molar mass: 335.32 g/mol
Monoisotopic mass: 334.15074233

Overview

16-bromo-hexadecanoic acid is an organic molecular entity.

Names & identifiers

Preferred name: 16-Bromohexadecanoic acid
IUPAC: 16-bromohexadecanoic acid
English name: 16-Bromohexadecanoic acid
Molecular formula: C16H31BrO2
Molecular weight: 335.32

Names & synonyms

16-Bromohexadecanoic acid2536-35-8DTXSID40347345RefChem:437507DTXCID70298417627-997-016-bromo-hexadecanoic acid16-BROMO-HEXADECANECARBOXYLIC ACIDMFCD00040779Hexadecanoic acid, 16-bromo-16-bromohexadecanoicacid16bromohexadecanoic acid

Show more names

16-Bromopalmitic acid16-Brom-hexadecaneSre6-Bromohexadecanoic acid16-Brom-hexadecanoicacid16-bromodecahexalkaneacid16-Bromohexadecanoic acid 95%16-BROMOHEXADECANOIC ACID, 99+%

16-Bromohexadecanoic acid #SCHEMBL306910A817815GS-670416-bromanylhexadecanoic acid16-Brom16-Bromohexdecanoic acidorb3176303

Database identifiers

CAS: 2536-35-8
PubChem CID: 620397
DTXSID: DTXSID40347345
ChEBI: CHEBI:230564
EC Number: 627-997-0
Nikkaji: J2.049.584G

Properties

Computed structural properties

XLogP: 6.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 15
Heavy atoms: 19
Formal charge: 0
Complexity: 195

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109]

Physicochemical properties

Melting point: 68 · 68-71 °C (lit.) 70-73 °C (lit.)
Boiling point: 214 · 214-217 °C/1 mmHg (lit.)
Density: 1.116 · 1.116±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: solid
pka: 4.78 · 4.78±0.10(Predicted)
color: White
InChI: InChI=1S/C16H31BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)
InChIKey: PFNCOYVEMJYEED-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCCCCCCCCCCBr
CAS DataBase Reference: 2536 · 2536-35-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315
Precautionary statements: 280 · P280
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 38 · 38
Safety Statements: 37 · 37
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2915907098 · 2915907098
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2915907098
risk_code: 38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 37
Storage Class: 11 - Combustible Solids
Hazard statements: H315
Hazard Classifications: Skin Irrit. 2
Precautionary statements: P280

Chemistry & industry

Applications · 1 item

Uses16-Bromohexadecanoic acid can be used:As a starting material in the synthesis of ceramides with ultralong chains.In the synthesis of 6-(nitrooxy)hexadecanoic acid intermediate, which on reacting with (L)-carnitine ethyl ester iodide gave carnitine nitro-derivatives.