基本情報
- 標準SMILES
CCC(C)c1ccc(O)cc1- InChIKey
ZUTYZAFDFLLILI-UHFFFAOYSA-N- 分子式
- C10H14O
- 平均分子量
- 150.22 g/mol
- 単同位体質量
- 150.10446507
名称と識別子
- 優先名称
- 4-sec-Butylphenol
- IUPAC
- 4-butan-2-ylphenol
- 現地名
- 4-sec-ブチルフェノール
- 英語名
- 4-(2-Butyl)phenol
- 分子式
- C10H14O
- 分子量
- 150.22
名称と別名
4-sec-Butylphenol99-71-8p-sec-Butylphenol4-(1-Methylpropyl)phenolPhenol, 4-(1-methylpropyl)-4-(Butan-2-yl)phenol4-(2-Butyl)phenol1-Hydroxy-4-sec-butylbenzeneP-(SEC-BUTYL)PHENOLDTXSID7022332Phenol, p-(sec-butyl)-WU4KME5B3X
名称をさらに表示
4-sec-ブチルフェノールp-sec-ブチルフェノール4-(sec-ブチル)フェノール4-(1-メチルプロピル)フェノール4-(1,2-ジメチルエチル)フェノールｐ－ｓ－ブチルフェノールｐｓブチルフェノルパラ-SEC-ブチルフェノ?ルPSBPPARA-SEC-BUTYLPHENOLC14139P-S-BUTYLPHENOLp-(sec-butyl)-phenoPhenol,p-sec-butyl-Phenol, p-sec-butyl-
NSC 2210EINECS 202-781-5BRN 1364714AI3-18887NSC-2210DTXCID502332RefChem:526708202-781-5
データベース識別子
- CAS
99-71-8- PubChem CID
- 7453
- DTXSID
DTXSID7022332- ChEMBL
CHEMBL29398- ChEBI
CHEBI:34442- UNII
- WU4KME5B3X
- EC Number
- 202-781-5
- Nikkaji
- J362J
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 103
実験および物理化学的性質
Physical DescriptionLiquid; Other Solid
Kovats Retention Index
1265；1285
1313.7；1315.3；1317.9；1279；1293
2068
物理化学的性質
- 融点
- 46 · 46-59 °C(lit.)
- 沸点
- 135 · 135-136 °C25 mm Hg(lit.)
- 比重(密度)
- 0.986 · 0.9860
- 屈折率
- 1.5182 · 1.5182
- 闪点
- 240 °F · 240 °F
- 酸解離定数(Pka)
- 10.11 · 10.11±0.26(Predicted)
- 外見
- powder to crystal
- 色
- White to Almost white
- 水溶解度
- 0.96 g/L · 0.96g/L(25℃)
- Henry's Law Constant
- 3.6 · 3.6×100 mol/(m3Pa) at 25℃, Mackay et al. (2006)
- LogP
- 3.08 · 3.080
- CAS データベース
- 99 · 99-71-8(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · Phenol, 4-(1-methylpropyl)-(99-71-8)
- EPAの化学物質情報
- 4 · 4-sec-Butylphenol (99-71-8)
化学的性質
化学的特性The butylphenols include several isomers. Solid butylphenols (28805-86-9) generally have properties similar to the above:
安全と法規制
GHS分類
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (37.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H400 (26.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P260, P264, P264+P265, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 147 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.
危険有害性情報
Regulatory Information
Chemical: Phenol, 4-(1-methylpropyl)-
Phenol, 4-(1-methylpropyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 4-(1-methylpropyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Other Safety InformationEvaluation - Propyl and butyl phenols
Hazard Classes and Categories
Skin Corr. 1B (100%)；Eye Dam. 1 (37.4%)；Aquatic Acute 1 (26.5%)
Acute toxicity (Oral) - Category 4；Skin corrosion/irritation - Category 1；Serious eye damage/eye irritation - Category 1；Specific target organ toxicity - Single exposure - Category 2 (systemic toxicity)；Specific target organ toxicity - Repeated exposure - Category 2 (kidney)；Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2
法規制情報
Regulatory Information
Chemical: Phenol, 4-(1-methylpropyl)-
Phenol, 4-(1-methylpropyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 4-(1-methylpropyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SJ8924000
- ridadr
- UN 2430 8/PG 2
- hs_code
- 2907199090
- risk_code
- 34
- 化審法
- (3)-503
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- packing_group
- III
化学と産業
薬理情報
Metabolism/Metabolites4-sec-Butylphenol has known human metabolites that include (2S,3S,4S,5R)-6-(4-butan-2-ylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
用途と製造
U.S. Production2023: 1,000,000 - <5,000,000 lb；2022: 1,000,000 - <5,000,000 lb；2021: 1,000,000 - <5,000,000 lb；2020: 1,000,000 - <5,000,000 lb
Industry UsesIntermediate；Monomers
Use ClassificationFragrance Ingredients
General Manufacturing Information
Plastics Material and Resin Manufacturing
Phenol, 4-(1-methylpropyl)-: ACTIVE
応用分野
用途農薬?液晶原料
使用Phenolic Resins, Epoxy Resins
上流・下流製品情報
下流製品
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