CAS 4541-15-5 5-(Benzyloxy)pentan-1-ol (HCID 221194)

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Basic information

CAS: 4541-15-5
Standard SMILES: OCCCCCOCc1ccccc1
InChIKey: RZVDPWSEPVHOPU-UHFFFAOYSA-N
Molecular formula: C12H18O2
Average molar mass: 194.27 g/mol
Monoisotopic mass: 194.13067982

Names & identifiers

Preferred name: 5-(Benzyloxy)pentan-1-ol
IUPAC: 5-phenylmethoxypentan-1-ol
English name: 5-BENZYLOXY-1-PENTANOL
Molecular formula: C12H18O2
Molecular weight: 194.27

Names & synonyms

5-(Benzyloxy)pentan-1-olRefChem:530779625-000-34541-15-55-Benzyloxy-1-pentanol5-benzyloxypentanol5-phenylmethoxypentan-1-ol1-Pentanol, 5-(benzyloxy)-1-Pentanol, 5-(phenylmethoxy)-5-benzyloxypentan-1-ol5-benzyloxy-pentan-1-olMFCD00216583

Show more names

ENZYLOXY-1-PENTANOL5-(Benzyloxy)-1-pentanenol5-Benzyloxy-1-pentanol 95%5-(phenylmethoxy)pentan-1-ol1-Pentanol,5-(phenylMethoxy)-

5-phenylmethoxypentanolNSC54225-(Benzyloxy)-1-pentanol5-[(Benzyl-4-D)oxy]-1-pentanol7-phenyl-6-oxaheptan-1-olNSC-5422DS-1133410.14272/RZVDPWSEPVHOPU-UHFFFAOYSA-N

Database identifiers

CAS: 4541-15-5
PubChem CID: 221194
DTXSID: DTXSID90277966
EC Number: 625-000-3
Nikkaji: J117.517C

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 14
Formal charge: 0
Complexity: 119

Physicochemical properties

Boiling point: 140 °C/0.4 · 140 °C/0.4 mmHg (lit.)
Density: 1.008 g/mL · 1.008 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.505(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
pka: 15.15 · 15.15±0.10(Predicted)
Specific Gravity: 1.008 · 1.008
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C12H18O2/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKey: RZVDPWSEPVHOPU-UHFFFAOYSA-N
SMILES: C(O)CCCCOCC1=CC=CC=C1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

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 41 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 ABEK (EN14387) respirator filter
wgk: 3
hs_code: 2909498090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses5-Benzyloxy-1-pentanol (5-(benzyloxy)pentan-1-ol) may be used as a starting material in the synthesis of 5-benzyloxypentanal and (±)tanikolide.

General Description5-Benzyloxy-1-pentanol (5-(benzyloxy)pentan-1-ol) has been synthesized by reacting pentane-1,5-diol with benzyl chloride. Its enthalpy of vaporization at boiling point has been determined.