alpha-萘基戊酸酯 | 4298-98-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 中文名称: alpha-萘基戊酸酯
• 英文名称: α-Naphthyl valerate
• 英文别名: α-Naphthyl-pentanoat；valeric acid-[1]naphthyl ester；Valeriansaeure-[1]naphthylester；Naphthyl-(1)-valerat；1-Valeryloxy-naphthalin；1-Naphthyl valerate；naphthalen-1-yl pentanoate
• CAS: 4298-98-0
• 化学式: C₁₅H₁₆O₂
• 分子量: 228.291
• InChiKey: GRGNAHUPACBFOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.266
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2915600000

SDS

LAss="properwRAp">

Date UPdated: 12/FEB/2006
VErsion 1.2
ReguLAtion (EC) No 1907/2006
________________________________________________________________________
1 - Product and Company InforMAtion
________________________________________________________________________
Product NAMe A-NAPHTHYL VALERATE
Product Number N1001
Company
CeNTury Ba-Shi Building 22A-B,
200020 Shanghai
TEC href=https://www.molaid.com/MS_8376 target="_blank">EChnical Phone # [phone]
Fax [phone]
E-MAil Address
________________________________________________________________________
2 - Hazards IdeNTification
________________________________________________________________________
________________________________________________________________________
3 - CompOSition/InforMAtion on IngredieNTa href=https://www.molaid.com/MS_83376 target="_blank">TS
________________________________________________________________________
Product NAMe CAS # EC no Annex I
Index Number
A-NAPHTHYL VALERATE 4298-98-0 None None
FormuLA C15H16O2
MolECuLAr Weight 228,3000 AMU
________________________________________________________________________
4 - FirST Aid Measures
________________________________________________________________________
AFTER INHALATION
If inhaled, remoVE to fresh air. If breathing bEComes difficult,
call a physician.
AFTER SKIN CONTACT
In case of skin coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAct, flush with copious AMouNTa href=https://www.molaid.com/MS_83376 target="_blank">TS of water for
at leaST 15 minutes. RemoVE coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAa href=https://www.molaid.com/MS_77914 target="_blank">AMinated clothing and shoes.
Call a physician.
AFTER EYE CONTACT
In case of coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAct with eyes, flush with copious AMouNTa href=https://www.molaid.com/MS_83376 target="_blank">TS of
water for at leaST 15 minutes. Assure adequate flushing by
sepaRAting the eyelids with fingers. Call a physician.
AFTER INGESTION
If swallowed, wash out mouth with water provided person is
conscious. Call a physician.
________________________________________________________________________
5 - Fire Fighting Measures
________________________________________________________________________
EXTINGUISHING MEDIA
SuiTAble: Carbon dioxide, dry chemical powder, or appropriate
foAM.
SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
Wear self-coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAined breathing appaRAtus and proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtiVE clothing
to preVENT coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAct with skin and eyes.
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6 - AccideNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAl Release Measures
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PROCEDURE(S) OF PERSONAL PRECAUTION(S)
Wear reSPiRAtor, chemical safety goggles, rubber booTS, and
heavy rubber gloVEs.
METHODS FOR CLEANING UP
Absorb on sand or VErmiculite and pLAce in clOSed coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAiners for
diSPOSal. VENTiLAte area and wash SPill site after MAterial
pickUP is complete.
________________________________________________________________________
7 - Handling and SToRAa href=https://www.molaid.com/MS_32333 target="_blank">AGE
________________________________________________________________________
STORAGE
STore at -20°C
________________________________________________________________________
8 - ExpOSure CoNTrols / Personal ProTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtion
________________________________________________________________________
ENGINEERING CONTROLS
MEChanical exhauST.
PERSONAL PROTECTIVE EQUIPMENT
ReSPiRAtory ProTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtion: Use reSPiRAtors and componeNTa href=https://www.molaid.com/MS_83376 target="_blank">TS teSTed and
approVEd under appropriate goVErnmeNT STa href=https://www.molaid.com/MS_164855 target="_blank">TAndards such as NIOSH (US)
or CEN (EU). ReSPiRAtory proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtion is not required. Where
proTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtion is desired, use multi-purpOSe combination (US) or type
ABEK (EN 14387) reSPiRAtor cartridges.
Hand ProTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtion: Compatible chemical-resiSTa href=https://www.molaid.com/MS_164855 target="_blank">TANT gloVEs.
Eye ProTEC href=https://www.molaid.com/MS_8376 target="_blank">ECtion: Chemical safety goggles.
________________________________________________________________________
9 - Physical and Chemical Properties
________________________________________________________________________
AppeaRAnce Physical STa href=https://www.molaid.com/MS_164855 target="_blank">TAte: Liquid
Property Value At TempeRAture or Pressure
pH N/A
BP/BP RAnge N/A
MP/MP RAnge N/A
FLAsh PoiNT N/A
FLAa href=https://www.molaid.com/MS_77914 target="_blank">AMMAbility N/A
Autoignition Temp N/A
Oxidizing Properties N/A
ExplOSiVE Properties N/A
ExplOSion LimiTS N/A
Vapor Pressure N/A
Partition CoefficieNT N/A
ViscOSity N/A
Vapor Density N/A
SatuRAted Vapor Conc. N/A
EvapoRAtion RAte N/A
Bulk Density N/A
DECompOSition Temp. N/A
SolVENT CoNTeNT N/A
Water CoNTeNT N/A
Surface Tension N/A
Conductivity N/A
MiscelLAneous DaTA N/A
Solubility N/A
________________________________________________________________________
10 - STABref=https://www.molaid.com/MS_19470 target="_blank">STa href=https://www.molaid.com/MS_164855 target="_blank">TAbility and Reactivity
________________________________________________________________________
STABILITY
STABref=https://www.molaid.com/MS_19470 target="_blank">STa href=https://www.molaid.com/MS_164855 target="_blank">TAble: STABref=https://www.molaid.com/MS_19470 target="_blank">STa href=https://www.molaid.com/MS_164855 target="_blank">TAble.
HAZARDOUS DECOMPOSITION PRODUCTS
Hazardous DECompOSition ProducTS: Carbon monoxide, Carbon dioxide.
HAZARDOUS POLYMERIZATION
Hazardous Polymerization: Will not occur
________________________________________________________________________
11 - Toxicological InforMAtion
________________________________________________________________________
ROUTE OF EXPOSURE
Multiple Routes: MAy cause irriTAtion. MAy be harmful by
inhaLAtion, ingeSTion, or skin absorption.
CONDITIONS AGGRAVATED BY EXPOSURE
The toxicological properties haVE not been thoroughly
inVESTigated.
________________________________________________________________________
12 - ECological InforMAtion
________________________________________________________________________
No daTA avaiLAble.
________________________________________________________________________
13 - DiSPOSal ConsideRAtions
________________________________________________________________________
SUBSTANCE DISPOSAL
DissolVE or mix the MAterial with a combuSTible solVENT and burn
in a chemical incineRAtor equipped with an afterburner and
scrubber. ObserVE all fedeRAl, STa href=https://www.molaid.com/MS_164855 target="_blank">TAte, and local environmeNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAl
reguLAtions.
________________________________________________________________________
14 - TRAnSPort InforMAtion
________________________________________________________________________
RID/ADR
Non-hazardous for road tRAnSPort.
IMDG
Non-hazardous for sea tRAnSPort.
IATA
Non-hazardous for air tRAnSPort.
________________________________________________________________________
15 - ReguLAtory InforMAtion
________________________________________________________________________
Caution: SubSTa href=https://www.molaid.com/MS_164855 target="_blank">TAnce not yet fully teSTed (EU).
COUNTRY SPECIFIC INFORMATION
GerMAny
WGK: 3
Self-CLA href=https://www.molaid.com/MS_77825 target="_blank">LAssification
________________________________________________________________________
16 - Other InforMAtion
________________________________________________________________________
WARRANTY
The aboVE inforMAtion is belieVEd to be corrECt but does not
purport to be all inclusiVE and shall be used only as a guide. The
inforMAtion in this documeNT is based on the preseNT STa href=https://www.molaid.com/MS_164855 target="_blank">TAte of our
knowledge and is applicable to the product with regard to
appropriate safety prECautions. It does not represeNT any
shall not be held liable for any dAMa href=https://www.molaid.com/MS_1038 target="_blank">MAa href=https://www.molaid.com/MS_32333 target="_blank">AGE resulting from handling or
from coNTAhref=https://www.molaid.com/MS_112097 target="_blank">NTa href=https://www.molaid.com/MS_164855 target="_blank">TAct with the aboVE product. See reVErse side of invoice
or packing slip for additional terms and coNDItions of sale.
unlimitedpaper copies for iNTernal use only.
DISCLAIMER
For R&AMp;D use only. Not for drug, household or other uses.

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模块 15 - 法规信息
N/A

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模块16 - 其他信息
N/A

反应信息

• 作为反应物：
  描述：

  alpha-萘基戊酸酯 在 zinc(II) chloride 作用下， 生成 1-(1-羟基萘-2-基)戊-1-酮
  参考文献：
  名称：

  Syntheses of Compounds Related to Vitamin K. II. p-(3-Alkyl-4-hydroxynaphthylazo)-benzenesulfonamides

  摘要：

  DOI：

  10.1021/ja01232a504
• 作为产物：
  描述：

  萘酚 、 戊酰氯 在 zirconium oxide chloride octahydrate 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以87%的产率得到alpha-萘基戊酸酯
  参考文献：
  名称：

  通过分子内 H 抽象拦截伯格曼环化促进构象门控碎片和重排：对天然烯二炔抗生素的自动抗性的可能机制？

  摘要：

  在配备有缩醛环的烯二炔中，可以在伯格曼环化之后进行各种断裂和重排，模拟 esperamicine 和 calchiamicine 家族的天然烯二炔抗生素的碳水化合物部分。在所有这些过程的第一步中，分子内 H 原子提取通过六元 TS 有效拦截伯格曼环化的对苄产物，并将对苄转化为新的更稳定的自由基。根据取代模式和反应条件，该自由基遵循四种替代路径：(a) 外部氢原子的提取，(b) O-neophy 重排，其置换取代基的 O-和 C-原子，(c)缩醛环中的 OC 键，或 (d) 断裂并整体消除附加的缩醛部分。进行了不同浓度的外部 H 原子供体（1,4-环己二烯）的实验，以进一步了解分子间 H 抽象和碎片之间的竞争。gem-二甲基取代的烯二炔中的 Thorpe-Ingold 效应将碎裂效率提高到了即使大量过量的外部 H 原子供体也无法阻止的程度。这些过程使人们深入了解了 esperamicin A(1)

  DOI：

  10.1021/ja905100u

文献信息

• Rhodium-Catalyzed Carbonylative Coupling of Alkyl Halides with Phenols under Low CO Pressure
  作者：Han-Jun Ai、Hai Wang、Chong-Liang Li、Xiao-Feng Wu

  DOI：10.1021/acscatal.0c00933

  日期：2020.5.1

  A rhodium-catalyzed carbonylative transformation of alkyl halides under low pressure of CO has been developed. This robust catalyst system allows using phenols as the carbonylative coupling partner and, meanwhile, exhibits high functional group tolerance and good chemoselectivity. Substrates even with a large steric hindrance group or multiple reaction sites can be selectively converted into the desired

  已经开发了在CO的低压下铑催化烷基卤的羰基化转化。这种强大的催化剂体系允许使用酚类作为羰基偶合伴侣，同时具有较高的官能团耐受性和良好的化学选择性。甚至具有大的位阻基团或多个反应位点的底物也可以以良好或优异的产率选择性地转化为所需产物。进行了克级实验，并交付了几乎定量的产品。还进行了对照实验，并提出了可能的反应机理。
• Pharmaceutical compositions of dimethyl fumarate
  申请人：SUN PHARMACEUTICAL INDUSTRIES LIMITED

  公开号：US10085961B2

  公开（公告）日：2018-10-02

  The present invention relates to pharmaceutical compositions comprising dimethyl fumarate and a pharmaceutically acceptable agent which inhibits the enzyme catalyzed degradation of dimethyl fumarate.

  本发明涉及由富马酸二甲酯和一种抑制富马酸二甲酯在酶催化下降解的药学上可接受的制剂组成的药物组合物。
• [EN] PROCESS FOR PREPARING 4-(SUBSTITUTED PHENYL)-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONES<br/>[FR] PROCEDE DE PREPARATION DE -4(PHENYLE SUBSTITUEES)-3,4-DIHYDRO-2H-NAPHTALEN-1-ONES
  申请人：CIBA SPECIALTY CHEMICALS HOLDING INC.

  公开号：WO1999055656A1

  公开（公告）日：1999-11-04

  (EN) 4-(Substituted phenyl)-3,4-dihydro-2H-naphthalen-1-ones, which are useful as intermediates in the preparation of antidepressant agents, are conveniently prepared by reacting 1-substituted naphthalenes and an aromatic moiety in the presence of an acid catalyst. 4-(3,4-Dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one, which is useful as an intermediate in the preparation of the antidepressant sertraline, is conveniently prepared by reacting 1-naphthyl acetate and o-dichlorobenzene in the presence of an acid catalyst.(FR) Selon l'invention, on prépare des 4-(phényle substituées)-3,4-dihydro-2H-naphtalèn-1-ones, utiles en tant qu'intermédiaires dans la préparation d'agents antidépresseurs, en faisant réagir des naphtalènes, substitués en position 1, et une fraction aromatique, en présence d'un catalyseur acide. On prépare généralement la 4-(3,4-dichlorophényl)-3,4-dihydro-2H-naphtalèn-1-one, utile en tant qu'intermédiaire dans la préparation de l'antidépresseur sertraline, en faisant réagir acétate de 1-naphtyle et o-dichlorobenzène, en présence d'un catalyseur acide.

  根据这项发明，我们可以通过使用酸性催化剂促进反应的方式，合成一种中间体——4-(取代苯基)-3,4-二氢-2H-萘-1-酮，这种中间体对合成抗抑郁剂非常有用。一般来说，我们可以用1-取代萘和一种芳香组分在酸性催化剂的作用下合成这种中间体。另外，4-(3,4-二氯苯基)-3,4-二氢-2H-萘-1-酮作为一种合成抗抑郁药物西酞平的中间体，可以通过用1-萘乙酸和o-二氯苯在酸性催化剂的存在下制备出来。我们通常把这个中间体用于合成抗抑郁药物西酞平的制备中。
• The Fries Reaction with α-Naphthol Esters^1,2
  作者：R. W. Stoughton

  DOI：10.1021/ja01304a056

  日期：1935.1
• PROCESS FOR PREPARING 4-(SUBSTITUTED PHENYL)-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONES
  申请人：Ciba Specialty Chemicals Holding Inc.

  公开号：EP1073617A1

  公开（公告）日：2001-02-07