Allyl heptylate
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
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.
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.
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
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
8
Exact Mass
170.130679813 g/mol
Monoisotopic Mass
170.130679813 g/mol
Topological Polar Surface Area
26.3Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
130
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
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| CN-113207966-A | Pineapple and fingered citron flavored yoghurt beverage and preparation method thereof | 2021-05-24 |
| CN-214995568-U | Modular floor of assembled ecological toilet | 2021-04-20 |
| CN-113150864-A | Natural and fresh flower and fruit flavor essence and preparation method and application thereof | 2021-03-02 |
