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(±)-Verbenone

(±)-Verbenone structure

CAS No:
80-57-9
Formula:
C10H14O
Chemical Name:
(±)-Verbenone
Synonyms:
Bicyclo[3.1.1]hept-3-en-2-one,4,6,6-trimethyl-;2-Pinen-4-one;4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one;Verbenone;(±)-Verbenone;(RS)-Verbenone;NSC 6832;2,6,6-Trimethylbicyclo[3.1.1]hept-2-en-4-one;5480-12-6;29789-40-0
Categories:
Agrochemicals > Pesticide Intermediates

Description

Colorless liquid; minty, spicy aroma.

Colourless liquid; Minty spicy aroma

4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is a carbobicyclic compound that is bicyclo[3.1.1]heptane which is substituted by an oxo group at position 2 and by methyl groups at positions 4, 6 and 6, and which contains a double bond between positions 3 and 4. It is a carbobicyclic compound, a cyclic ketone and an enone.

(±)-Verbenone Basic Attributes

Molecular Weight：

150.21800

Exact Mass：

150.22

EC Number：

201-292-4

NSC Number：

6832

DSSTox ID：

DTXSID2048115

Characteristics

PSA：

17.07000

XLogP3：

2.17770

Appearance：

Colourless liquid; Minty spicy aroma

Density：

0.981 g/cm³ @ Temp: 15 °C

Melting Point：

6.5 °C

Boiling Point：

100 °C @ Press: 16 Torr

Flash Point：

85 °C

Refractive Index：

n20/D 1.496(lit.)

Water Solubility：

Practically insoluble to insoluble in water; soluble in non-polar solvents

Storage Conditions：

2-8ºC

Safety Information

wgk germany：

hazard class code：

R22

safety instructions：

S36/37

Marks：

Xn: Harmful;

Precautionary statement(s)：

P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501|Aggregated GHS information provided by 128 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

verbenone

(±)-Verbenone Use and Manufacturing

Manufacturing Info：

Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1R,5R)-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents

Food Additive Classes：

Flavoring Agents|Flavouring Agent -> FLAVOURING_AGENT;

Computed Properties

Molecular Weight:150.22
XLogP3:1.6
Hydrogen Bond Acceptor Count:1
Exact Mass:150.104465066
Monoisotopic Mass:150.104465066
Topological Polar Surface Area:17.1
Heavy Atom Count:11
Complexity:248
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes