5-프로필-1,3-벤젠디올

5-Propylbenzene-1,3-diol

HCID 3083600

기본 정보

CAS: 500-49-2
표준 SMILES: CCCc1cc(O)cc(O)c1
InChIKey: FRNQLQRBNSSJBK-UHFFFAOYSA-N
분자식: C9H12O2
평균 분자량: 152.19 g/mol
단동위원소 질량: 152.08372962

개요

Divarinol is a 5-alkylresorcinol in which the alkyl group is specified as propyl. It has a role as a semiochemical, an animal metabolite, a fungal metabolite and a lichen metabolite.

이름 및 식별자

우선 이름: 5-Propylbenzene-1,3-diol
IUPAC: 5-propylbenzene-1,3-diol
현지명: 5-프로필-1,3-벤젠디올
영어명: 5-propylbenzene-1,3-diol
분자식: C9H12O2
분자량: 152.19

이름 및 동의어

5-propylbenzene-1,3-diol5-propyl-1,3-benzenediol1,3-Benzenediol, 5-propyl-Divarinol5-N-PROPYLRESORCINOL1,3-dihydroxy-5-propylbenzeneV6Z4S3VKS6CHEBI:144241DTXSID401981725-N-PROPYL-1,3-DIHYDROXYBENZENERefChem:198977DTXCID70120663

이름 더 보기

5-프로필-1,3-벤젠디올5-Propyl-1,3-benzenedio3,5-Dihydroxypropylbenzene3,5-Dihydroxy-1-propylbenzene1,3-Benzenediol, 5-propyl- CAS NO.500-49-2

817-016-6500-49-2DivarinMFCD106869195-PROPYLRESORCINOL5-Propyl resorcinol; 5-Propylresorcinol; 5-n-Propyl-1,3-dihydroxybenzene; 5-n-Propylresorcinol; Divarin; Divarinol5-propyl resorcinolSCHEMBL67909

데이터베이스 식별자

CAS: 500-49-2
PubChem CID: 3083600
DTXSID: DTXSID40198172
ChEBI: CHEBI:144241
UNII: V6Z4S3VKS6
EC Number: 817-016-6
Nikkaji: J11.678E

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 104

물리화학적 성질

녹는점: 82.8 °C · 82.8°C
끓는 점: 234.66 °C · 234.66°C (rough estimate)
밀도: 1.0505 · 1.0505 (rough estimate)
굴절률: 1.4024 · 1.4024 (estimate)
용해도: 2 mg/ml; · DMF: 2 mg/ml; DMSO: 2 mg/ml; Ethanol: 5 mg/ml; PBS (pH 7.2): 1 mg/ml
물리적 상태: 결정성 고체
산도 계수 (pKa): 9.56 · 9.56±0.10(Predicted)
색상: Light brown to brown
InChI: InChI=1S/C9H12O2/c1-2-3-7-4-8(10)6-9(11)5-7/h4-6,10-11H,2-3H2,1H3
InChIKey: FRNQLQRBNSSJBK-UHFFFAOYSA-N
SMILES: C1(O)=CC(CCC)=CC(O)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 2907290090

화학 및 산업

응용 분야 · 1건

용도5-Propylbenzene-1,3-diol is an intermediate used to prepare Cannabigerovarin (C175140) which stimulates thermosensitive transient receptor potential (TRP) channels of vanilloid type-4 (TRPV4)-mediated [Ca2+]i with moderate-high efficacy (30-60% of the effect of ionomycin) and potency (EC50 0.9-6.4 μM),

상·하류 제품 정보

상류 원료

1-(3,5-dimethoxyphenyl)propan-1-one Benzeneethanol, 3,5-dimethoxy-α-methyl-1,3-Benzenediol, 5-(2-propen-1-yl)-1-(3,5-dimethoxyphenyl)propan-1-ol 1,3-dimethoxy-5-propylbenzene Ethyl divarinolcarboxylate 2-Hydroxy-4-oxo-6-propyl-2-cyclohexene-1-carboxylic Acid Methyl Ester 에틸3,5-다이메톡시벤조에이트 3,5-Dimethoxybenzyl alcohol 1-Bromo-3,5-dimethoxybenzene 3,5-Dimethoxybenzoic acid 3,5-DIMETHOXYBENZOYL염화물

하류 제품

(+)-2-Methyl-2-(4-methyl-3-pentenyl)-7-propyl-2H-1-benzopyran-5-ol

공급사90 곳

上海达立康医药科技有限公司18658316824

杭州鸿喜生物医药科技有限公司18989489206 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Shandong Deshang Chemical Co., Ltd.+86-0531-8875-2665 +86-13153039501 · [email protected]

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