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Olivetol

HCID 10377
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
500-66-3
표준 SMILES
CCCCCc1cc(O)cc(O)c1
InChIKey
IRMPFYJSHJGOPE-UHFFFAOYSA-N
분자식
C11H16O2
평균 분자량
180.24 g/mol
단동위원소 질량
180.11502975

개요

Olivetol appears as off-white crystals or olive to light purple waxy solid. Forms monohydrate (melting point: 102-106 °F). (NTP, 1992)

이름 및 식별자

우선 이름
Olivetol
IUPAC
5-pentylbenzene-1,3-diol
영어명
Olivetol
분자식
C11H16O2
분자량
180.24

이름 및 동의어

OLIVETOL500-66-35-pentylbenzene-1,3-diol5-Pentylresorcinol5-Pentyl-1,3-benzenediol3,5-Dihydroxyamylbenzene5-n-Amylresorcinol5-n-Pentylresorcinol1,3-Benzenediol, 5-pentyl-Resorcinol, 5-pentyl-DTXSID002581265OP0NEZ1P
이름 더 보기
Olivetol PowderCL213ivetoLOlidolOilvetol
CHEBI:66960DTXCID2058125-pentyl-1,3-dihydroxybenzeneRefChem:856753207-908-81,3-Dihydroxy-5-pentylbenzeneMFCD00002293CCRIS 6084

데이터베이스 식별자

CAS
500-66-3
PubChem CID
10377
DTXSID
DTXSID0025812
ChEMBL
CHEMBL154533
ChEBI
CHEBI:66960
UNII
65OP0NEZ1P
EC Number
207-908-8
Nikkaji
J11.681E

물성

구조 계산 물성

XLogP
3.6
극성 표면적
40.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
2
회전 가능 결합 수
4
무거운 원자 수
13
형식 전하
0
복잡도
126

실험 및 물리화학적 성질

LipidsLipids -> Polyketides [PK] -> Phenolic lipids [PK15] -> Alkyl resorcinols and derivatives [PK1503]
Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Flash Pointgreater than 230 °F (NTP, 1992)
Boiling Point327 °F at 5 mmHg (NTP, 1992)
Melting Point120 °F (NTP, 1992)
Physical DescriptionOlivetol appears as off-white crystals or olive to light purple waxy solid. Forms monohydrate (melting point: 102-106 °F). (NTP, 1992)
Collision Cross Section148.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0025812]

물리화학적 성질

녹는점
46 · 46-48 °C(lit.)
끓는 점
164 °C · 164 °C
밀도
1.068 · 1.068±0.06 g/cm3(Predicted)
인화점
230 °F · >230 °F
저장 조건
Keep in dark place,Inert atmosphere,Room temperature
용해도
클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태
고체
산도 계수 (pKa)
9.59 · 9.59±0.10(Predicted)
색상
무색~베이지색
안정성
감광성
InChI
InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3
InChIKey
IRMPFYJSHJGOPE-UHFFFAOYSA-N
SMILES
C1(O)=CC(CCCCC)=CC(O)=C1
NIST
1 · 1,3-Benzenediol, 5-pentyl-(500-66-3)
EPA
Olivetol (500-66-3)
화학적 성질 · 1건

Olivetol is an off-white crystals or olive to light purple waxy solid. Forms monohydrate (melting point: 102-106°F). Olivetol is a member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group. It has a role as a lichen metabolite.

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

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)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1,3-Benzenediol, 5-pentyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Health Hazards · 1건

SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract. Depending on the intensity and duration of exposure, effects may vary from mild irritation to severe destruction of tissue. Prolonged contact can cause damage to the eyes, severe irritation or burns.

Reactive GroupPhenols and Cresols
Reactivity ProfileOLIVETOL is incompatible with acid chlorides, acid anhydrides and oxidizing agents. (NTP, 1992)
Air and Water ReactionsSensitive to air. Insoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 및 보호

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1건

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

안전 데이터

wgk
3
rtecs
VH2880000
HS 번호
2907290090
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36/39
Hazard Classifications
Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 3Eye Dam. 1Skin Irrit. 2Skin Sens. 1BSTOT SE 1 OralSTOT SE 2 Oral
스토리지 클래스
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도Olivetol was used as a template molecule in the synthesis of molecularly imprinted polymer (MIP). It was also used as an inhibitor of (S)-mephenytoin 4'-hydroxylase activity of recombinant CYP2C19.

일반 설명Olivetol appears as off-white crystals or olive to light purple waxy solid. Forms monohydrate (melting point: 102-106°F). (NTP, 1992)

제조 방법

olivetol can also be formed through hydrolysis of intermediate polyketide CoAs or spontaneous cyclization.

상·하류 제품 정보

상류 원료

노넨(3-)-2-온히드로아황산 나트륨아세톤나트륨브롬아세트산(빙초산)말론산 디에틸피리딘카프론알데히드Benzenemethanol, α-butyl-3,5-bis(phenylmethoxy)-3,5-Bis(benzyloxy)benzoic acid benzyl estermethyl 6-n-pentyl-2-hydroxy-4-oxo-cyclohex-2-ene-1-carboxylate메틸2,4-디히드록시-6-펜틸벤조에이트3,5-Dibenzyloxybenzyl alcohol올리베톨디메틸에테르3,5-디벤질옥시벤즈알데히드3,5-Dihydroxybenzoic acid3,5-DIMETHOXYBENZOYL염화물

공급사100 곳

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北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
上海速博化学科技有限公司21-54820552 17702105771
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
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武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
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上海乔木化学科技有限公司021-60451683 15021268886 · [email protected]
斯百全化学(上海)有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
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湖北威德利化学试剂有限公司186-02735115 18602735115 · [email protected]
Xunteng International Trading Co.,Limited—
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
重庆星灿医药科技有限公司13594048950 19923294409 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海默达医药科技有限公司+86 (0)21 51320687 51371369 1744605818
湖南华腾制药有限公司400-8592883 15367835770 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
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上海孚一生物科技有限公司+86 (21) 61124340
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
TargetMol中国(陶术生物)021-021-33632979 15002134094 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
上海昕凯医药科技有限公司21-619849051-1 18521059765 · [email protected]
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上海润栖医药科技有限公司021-38751876 15000076078 · [email protected]

추가 설명

정의ChEBI: Olivetol is a member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group. It has a role as a lichen metabolite.

관련 반응

26건
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