Allyl heptylate

Name: Allyl heptylate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Inquiry

Molecular Formula:

C10H18O2

Molecular Weight:

170.25

CAS Number:

142-19-8

Catalog Number:

142-19-8

Product Information

Molecular Formula:

C10H18O2

Molecular Weight:

170.25

Description

2-Propenyl heptanoate is a fatty acid ester.

Synonyms

FEMA 2031; HEPTANOIC ACID ALLYL ESTER; ALLYL ENANTHATE; ALLYL HEPTANOATE; ALLYL HEPTOATE; ALLYL HEPTYLATE; 2-PROPENYL HEPTANOATE; Allyl n-heptanoate

IUPAC Name

prop-2-enyl heptanoate

Canonical SMILES

CCCCCCC(=O)OCC=C

InChI

InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3

InChI Key

SJWKGDGUQTWDRV-UHFFFAOYSA-N

Boiling Point

89 °C/12 mmHg

Melting Point

-66 °C

Flash Point

82 °C

Purity

98%

Density

0.882

Solubility

water, 63 mg/L @ 20 °C (exp)

Appearance

CLEAR COLOURLESS LIQUID

Storage

Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container.

Refractive Index

1.43

Stability

Stable under normal temperatures and pressures.

LogP

3.637 (est)

Safety Information

Hazards

H302:
Harmful if swallowed.
H311:
Toxic in contact with skin.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.

Precautionary Statement

P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352+P312:
IF ON SKIN:
Wash with plenty of soap and water.
Call a POISON CENTER or doctor/physician if you feel unwell.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P361+P364:
Take off immediately all contaminated clothing. [As modified by IV ATP].
And wash it before reuse. [Added by IV ATP].
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3

3.2

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

170.130679813 g/mol

Monoisotopic Mass

170.130679813 g/mol

Topological Polar Surface Area

26.3Å²

Heavy Atom Count

Formal Charge

Complexity

130

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

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