4-sec-Butylphenol

HCID 7453
NotesReactions
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Basic information

CAS
99-71-8
Standard SMILES
CCC(C)c1ccc(O)cc1
InChIKey
ZUTYZAFDFLLILI-UHFFFAOYSA-N
Molecular formula
C10H14O
Average molar mass
150.22 g/mol
Monoisotopic mass
150.10446507

Names & identifiers

Preferred name
4-sec-Butylphenol
IUPAC
4-butan-2-ylphenol
English name
4-(2-Butyl)phenol
Molecular formula
C10H14O
Molecular weight
150.22

Names & synonyms

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
Show more names
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

Database identifiers

CAS
99-71-8
PubChem CID
7453
DTXSID
DTXSID7022332
ChEMBL
CHEMBL29398
ChEBI
CHEBI:34442
UNII
WU4KME5B3X
EC Number
202-781-5
Nikkaji
J362J

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
11

Experimental & physicochemical properties

Physical DescriptionLiquid; Other Solid
Kovats Retention Index · 3 items

1265；1285

1313.7；1315.3；1317.9；1279；1293

2068

Physicochemical properties

Melting point
46 · 46-59 °C(lit.)
Boiling point
135 · 135-136 °C25 mm Hg(lit.)
Density
0.986 · 0.9860
refractive index
1.5182 · 1.5182
Flash point
240 °F · 240 °F
pka
10.11 · 10.11±0.26(Predicted)

Safety & regulation

GHS classification

GHS Classification · 6 items

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.

Hazard information

Regulatory Information · 2 items

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 · 2 items

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

Regulatory information

Regulatory Information · 2 items

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)

Safety data

wgk
2
tsca
TSCA listed
rtecs
SJ8924000
ridadr
UN 2430 8/PG 2
hs_code
2907199090
risk_code
34

Chemistry & industry

Pharmacology

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.

Uses & manufacturing

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 · 2 items

Plastics Material and Resin Manufacturing

Phenol, 4-(1-methylpropyl)-: ACTIVE

Applications

UsesPhenolic Resins, Epoxy Resins

Upstream & downstream products

Suppliers53 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海莉凯化工技术有限公司16628776521 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]

Additional notes

DefinitionChEBI: 4-sec-Butylphenol is an alkylbenzene.

Related reactions

15 records
New reaction record

Compound notes

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