(1R,5R)-4β,6,6-トリメチルビシクロ[3.1.1]ヘプタ-3-エン-2-オン

Verbenone, (A+-)-

HCID 65724

基本情報

CAS: 18309-32-5
標準SMILES: CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C
InChIKey: DCSCXTJOXBUFGB-SFYZADRCSA-N
分子式: C10H14O
平均分子量: 150.22 g/mol
単同位体質量: 150.10446507

概要

(R)-(+)-verbenone is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have R configuration. It is a component of Spanish verbena oil, from Verbena triphylla. It has a role as a plant metabolite. It is a terpenoid and a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one. It is an enantiomer of a (S)-(-)-verbenone.

名称と識別子

優先名称: Verbenone, (A+-)-
IUPAC: (1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
現地名: (1R,5R)-4β,6,6-トリメチルビシクロ[3.1.1]ヘプタ-3-エン-2-オン
英語名: Verbenone
分子式: C10H14O
分子量: 150.22

名称と別名

VERBENONEIFV46DXC6UFEMA NO. 4216Verbenone, (A+-)-Bicyclo(3.1.1)hept-3-en-2-one, 4,6,6-trimethyl-NSC-6832(1R,5R)-2,6,6-trimethylbicyclo(3.1.1)hept-2-en-4-one(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-oneRefChem:51078201-292-418309-32-5(+)-Verbenone

名称をさらに表示

d-ベルベノン(1R,5R)-4β,6,6-トリメチルビシクロ[3.1.1]ヘプタ-3-エン-2-オン(1R,5R)-4,6,6-トリメチルビシクロ[3.1.1]ヘプタ-3-エン-2-オン(1β,5β)-4,6,6-トリメチルビシクロ[3.1.1]ヘプタン-3-エン-2-オン[1R,5R,(+)]-4,6,6-トリメチルビシクロ[3.1.1]ヘプタ-3-エン-2-オン(1β,5β)-2,7,7-トリメチルビシクロ[3.1.1]ヘプタ-2-エン-4-オン(1β,5β)-4,6,6-トリメチルビシクロ[3.1.1]ヘプタ-3-エン-2-オン(R)-(+)-ベルベノン(+)-ベルベノンNsc36846Verbenone,(d)Verbenone, (+)- vone(1r,5r)-(+)-2-pinen-4-on(1R,5R)-(+)-2-Pinen-4-one

(1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one(R)-(+)-Verbenoned-VerbenoneVerbinoneVerbenone, (+)-(1R,5R)-2-pinen-4-one2-Pinen-4-one, (1R,5R)-(+)-MFCD00064898

データベース識別子

CAS: 18309-32-5、80-57-9
PubChem CID: 65724
DTXSID: DTXSID30885024
ChEMBL: CHEMBL1409937
ChEBI: CHEBI:9955
UNII: 99S17893UW、IFV46DXC6U
EC Number: 242-195-7
Nikkaji: J53.851E

物性

構造計算による物性

XLogP: 1.6
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 248

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

物理化学的性質

融点: 6.5 ° · 6.5°
比旋光度: 18 · D18 +249.62°
沸点: 12 · bp12 102-105°; bp760 227-228°
比重(密度): 20 · d20 0.9780
屈折率: 18 · nD18 1.4957
貯蔵温度: 0 · Store at 0-8 °C
溶解性: Chloroform (Sparingly), Methanol (Slightly)
外見: Oil
色: Colourless to Pale Yellow
化粧品成分の機能: 香料
InChI: InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1
InChIKey: DCSCXTJOXBUFGB-SFYZADRCSA-N
SMILES: [C@@]12([H])C[C@@]([H])(C1(C)C)C(C)=CC2=O
LogP: 2.139 · 2.139 (est)
EPAの化学物質情報: 3.1 · Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1R,5R)- (18309-32-5)

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (115 of 115) of all reports.

Not Classified

Aggregated GHS information provided per 115 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

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

Bicyclo3.1.1hept-3-en-2-one, 4,6,6-trimethyl-, (1R,5R)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1R)-: Environment tier I assessment

Hazard Classes and CategoriesNot Classified

安全データ

tsca: TSCA listed

化学と産業

用途と製造

Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

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

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武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

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化合物ノート

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