Piperitenone

HCID 381152CAS 491-09-8

기본 정보

표준 SMILES: CC1=CC(=O)C(=C(C)C)CC1
InChIKey: HKZQJZIFODOLFR-UHFFFAOYSA-N
분자식: C10H14O
평균 분자량: 150.22 g/mol
단동위원소 질량: 150.10446507

이름 및 식별자

우선 이름: Piperitenone
IUPAC: 3-methyl-6-propan-2-ylidenecyclohex-2-en-1-one
영어명: 3-methyl-6-(1-methylethylidene)cyclohex-2-en-1-one
분자식: C10H14O
분자량: 150.22

이름 및 동의어

Piperitenone491-09-83-TerpinolenonePulespenonep-Mentha-1,4(8)-dien-3-one2-CYCLOHEXEN-1-ONE, 3-METHYL-6-(1-METHYLETHYLIDENE)-3-Methyl-6-(1-methylethylidene)cyclohex-2-en-1-oneFEMA No. 3560IKR841W74D1-Methyl-4-isopropylidene-1-cyclohexen-3-oneNSC-667470CHEBI:17304

이름 더 보기

1,4(8)-p-Menthadien-3-onep-Mentha-1,4(8)-diene-3-onePARA-MENTH-1,4(8)-DIEN-3-ONEPARA-MENTHA-1,4(8)-DIEN-3-ONE6-Isopropylidene-3-methyl-2-cyclohexen-1-one3-Methyl-6-isopropylidene-2-cyclohexene-1-one

DTXSID10883402RefChem:863607DTXCID001022936207-729-53-Methyl-6-(propan-2-ylidene)cyclohex-2-enone3-Methyl-6-(1-methylethylidene)-2-cyclohexen-1-one3-methyl-6-propan-2-ylidenecyclohex-2-en-1-one3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-one

데이터베이스 식별자

CAS: 491-09-8
PubChem CID: 381152
DTXSID: DTXSID10883402
ChEMBL: CHEMBL54161
ChEBI: CHEBI:17304
UNII: IKR841W74D
EC Number: 207-729-5
Nikkaji: J6.050J

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 240

실험 및 물리화학적 성질

Density0.976-0.983

Solubility · 2건

insoluble in water; soluble in oils

miscible (in ethanol)

Boiling Point · 2건

106.00 to 107.00 °C. @ 10.00 mm Hg

233 °C

Refractive Index1.472-1.478

Physical DescriptionYellow to amber oily liquid, powerful sharp, minty, phenolic odour

Kovats Retention Index · 3건

1340；1315；1316；1310；1304；1312；1317；1286；1316；1316；1340；1320；1324；1324；1324；1315

1349；1343；1343；1344；1339；1309；1347；1343；1343；1347；1343；1338；1342；1340；1329；1329；1339；1348；1297；1339

1909；1949；1948；1949；1949；1949；1918；1949；1930；1949；1949；1949；1949；1956；1949；1949

물리화학적 성질

녹는점: 184 · 184-184.5 °C
끓는 점: 231.78 °C · 231.78°C (rough estimate)
밀도: 0.9774 · 0.9774
굴절률: 1.5294 · 1.5294 (estimate)
FEMA: 3560 · 3560 | P-MENTHA-1,4(8)-DIEN-3-ONE
저장 조건: 2 · 2-8°C
용해도: DMF: miscible; DMSO: miscible; Ethanol: miscible
냄새: 10 % · 디프로필렌 글리콜 중 10.00%. 날카로운 민트향 페놀
냄새 유형: 민트 맛
JECFA Number: 757 · 757
LogP: 2.87 · 2.87
EPA: 2 · 2-Cyclohexen-1-one, 3-methyl-6-(1-methylethylidene)- (491-09-8)

화학적 성질

p-Mentha-1,4(8)-dien-3-one has a powerful sharp, herbal minty, phenolic odor.

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (50%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory Information · 3건

Chemical: 2-Cyclohexen-1-one, 3-methyl-6-(1-methylethylidene)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Cyclohexen-1-one, 3-methyl-6-(1-methylethylidene)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)；Aquatic Chronic 3 (50%)

규제 정보

Regulatory Information · 3건

Chemical: 2-Cyclohexen-1-one, 3-methyl-6-(1-methylethylidene)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Cyclohexen-1-one, 3-methyl-6-(1-methylethylidene)-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

tsca: TSCA listed
기존화학 물질: KE-24417

화학 및 산업

약리 정보

Cellular LocationsCytoplasm；Extracellular；Membrane

용도 및 제조

Use Classification · 4건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Cyclohexen-1-one, 3-methyl-6-(1-methylethylidene)-: INACTIVE

응용 분야 · 2건

개요Piperitenone is a monoterpene that has been found in various plants, including Cannabis, and has antioxidant activity. It scavenges 2,2-diphenyl-1-picrylhydrazyl (DPPH; ) radicals in a cell free assay (IC50 = 22.7 μg/ml). Piperitenone also inhibits peroxidation of linoleic acid .

출처Reported present in pennyroyal, spearmint and Scotch spearmint oils, citrus peel oils and juices, black cur rants, cardamom, origanum, buchu oil, lemon balm and mastic gum fruit oil.