CAS 1638-22-8 4-Butylphenol (HCID 15420)

名称と識別子

優先名称: 4-Butylphenol
IUPAC: 4-butylphenol
現地名: 4-ブチルフェノール
英語名: 4-Butylphenol
分子式: C10H14O
分子量: 150.22

名称と別名

4-Butylphenol4-n-Butylphenolp-ButylphenolPhenol, 4-butyl-Phenol, p-butyl-1-Hydroxy-4-n-butylbenzenep-n-ButylphenolPhenol, p-butylNSC 407848DTXSID30474251-(p-Hydroxyphenyl)butaneEINECS 216-672-5

名称をさらに表示

4-ブチルフェノールp-ヒドロキシブチルベンゼンp-ブチルフェノール4-n-ブチルフェノール4-N-ブチルフェノル4-n-ブチルフェノ-ル4-ブタン-1-イルフェノールP-N-ブチルフェノール標準品4-n-ブチルフェノール, 98%プロピルフェノールbutylphenol4PO4-butyl-phenophenol,p-butylPhenol,p-butyl-Phenol,4-butyl-

BRN 20421204-(BUT-1-YL)PHENOLUNII-22985E4F3QAI3-22444P-(N-BUTYL)PHENOL22985E4F3QNSC-407848DTXCID1027425

データベース識別子

CAS: 1638-22-8
PubChem CID: 15420
DTXSID: DTXSID3047425
ChEMBL: CHEMBL152295
ChEBI: CHEBI:34437
UNII: 22985E4F3Q
EC Number: 216-672-5
Nikkaji: J13.056G

物性

構造計算による物性

XLogP: 3.4
極性表面積: 20.2 Å²
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: 3
重原子数: 11
形式電荷: 0
複雑度: 93

実験および物理化学的性質

Kovats Retention Index · 2 件

1360.6；1361.8；1364.4；1335；1386

2360

Collision Cross Section140.6 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3047425]

物理化学的性質

融点: 22 °C · 22°C
沸点: 138 · 138-139°C 18mm
比重(密度): 0 · 0,98 g/cm3
屈折率: 1.517 · 1.5170
闪点: 245 °C · 245°C
貯蔵温度: RT, stored under nitrogen
酸解離定数(Pka): 10.11 · 10.11±0.13(Predicted)
外見: clear liquid
色: Colorless to Brown
水溶解度: 水と混和しない。
BRN: 2042120 · 2042120
InChI: InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3
InChIKey: CYYZDBDROVLTJU-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(CCCC)C=C1
CAS データベース: 1638 · 1638-22-8(CAS DataBase Reference)
NISTの化学物質情報: 4 · Phenol, 4-butyl-(1638-22-8)
EPAの化学物質情報: p-Butylphenol (1638-22-8)

化学的性質

化学的特性liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (30.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (28.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 135 reports by companies from 7 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 InformationChemical: Phenol, 4-butyl-

Other Safety InformationEvaluation - Propyl and butyl phenols

Hazard Classes and CategoriesAcute Tox. 4 (30.4%)；Skin Corr. 1B (100%)；Eye Dam. 1 (28.1%)

法規制情報

Regulatory InformationChemical: Phenol, 4-butyl-

安全データ

wgk: WGK 3
tsca: TSCA listed
rtecs: SJ8922500
ridadr: 3145
hs_code: 2907199090
risk_code: 20/21/22-36/37/38-41-34-22
化審法: (3)-503, (4)-57
hazard_code: C,Xn
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

薬理情報

Metabolism/Metabolites4-n-Butylphenol has known human metabolites that include (2S,3S,4S,5R)-6-(4-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.