CAS 122-72-5 | Benzenepropanol, 1-acetate | CAS Number 122-72-5

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122-72-5 | Benzenepropanol, 1-acetate

CAS No: 122-72-5 Catalog No: AG0016K2 MDL No:MFCD00026216

Product Description

Catalog Number:

AG0016K2

Chemical Name:

Benzenepropanol, 1-acetate

CAS Number:

122-72-5

Molecular Formula:

C11H14O2

Molecular Weight:

178.2277

MDL Number:

MFCD00026216

IUPAC Name:

3-phenylpropyl acetate

InChI:

InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3

InChI Key:

JRJGKUTZNBZHNK-UHFFFAOYSA-N

SMILES:

CC(=O)OCCCc1ccccc1

EC Number:

204-569-8

UNII:

AKW166708I

NSC Number:

404453

FEMA Number:

2890

Properties

Complexity:

148

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

178.099g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

178.231g/mol

Monoisotopic Mass:

178.099g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

26.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.5

Literature

Title	Journal
Fragrance material review on 3-phenylpropyl acetate.	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20120901
Characterization of odor-active compounds in guava wine.	Journal of agricultural and food chemistry 20110511
Toxicity of cassia and cinnamon oil compounds and cinnamaldehyde-related compounds to Sitophilus oryzae (Coleoptera: Curculionidae).	Journal of economic entomology 20081201