Basic information
- CAS
39905-57-2- Standard SMILES
CCCCCCOc1ccc(N)cc1- InChIKey
DJRKHTCUXRGYEU-UHFFFAOYSA-N- Molecular formula
- C12H19NO
- Average molar mass
- 193.28 g/mol
- Monoisotopic mass
- 193.14666423
Overview
4-Hexyloxyaniline is an aromatic ether and a substituted aniline.
Names & identifiers
- Preferred name
- 4-Hexyloxyaniline
- IUPAC
- 4-hexoxyaniline
- English name
- p-Hexyloxyaniline
- Molecular formula
- C12H19NO
- Molecular weight
- 193.29
Names & synonyms
4-(Hexyloxy)aniline4-Hexyloxyaniline39905-57-2Benzenamine, 4-(hexyloxy)-DTXSID4022288VMX449YP3LDTXCID202288RefChem:523610254-696-8p-Hexyloxyaniline4-hexoxyaniline4-n-Hexyloxyaniline
Show more names
AKOS BBB/081(p-hexyloxy)-anilinTIMTEC-BB SBB0079564-HEXYLOXYANILINE 99%4-Hexyloxyaniline,99%Aniline, (p-hexyloxy)-4-(hexyloxy)phenylamine
MFCD000078684-hexyloxyphenylamine4-(n-Hexyloxy)aniline(4-hexoxy-phenyl)-amine[4-(hexyloxy)phenyl]amine4-(Hexyloxy)aniline, 99%SCHEMBL654792SCHEMBL2094736
Database identifiers
- CAS
39905-57-2- PubChem CID
- 38360
- DTXSID
DTXSID4022288- ChEMBL
CHEMBL3183372- ChEBI
CHEBI:192660- UNII
- VMX449YP3L
- EC Number
- 254-696-8
- Nikkaji
- J236.495F
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 35.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 130
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Amines, Aromatic
Physical DescriptionOff-white powder; [Sigma-Aldrich MSDS]
Collision Cross Section167.4 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4022288]
Physicochemical properties
- Melting point
- 43 · 43-45 °C(lit.)
- Boiling point
- 155 · 155-158 °C5 mm Hg(lit.)
- Density
- 0.9854 · 0.9854 (rough estimate)
- refractive index
- 1.4596 · 1.4596 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- Solid
- pka
- 5.26 · 5.26±0.10(Predicted)
- color
- White to brown
- InChI
- 1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3
- InChIKey
- DJRKHTCUXRGYEU-UHFFFAOYSA-N
- SMILES
- CCCCCCOc1ccc(N)cc1
- CAS DataBase Reference
- 39905 · 39905-57-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 449 YP3L · VMX449YP3L
- EPA Substance Registry System
- 4 · Benzenamine, 4-(hexyloxy)- (39905-57-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335-H400
- Precautionary statements
- 273 · P273-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-28-36/37/39-45
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- RTECS
- 2308000 · BY2308000
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29221990 · 29221990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 · mouse,LD50,oral,500mg/kg (500mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 89, Pg. 153, 1947.
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant; May induce methemoglobinemia; Toxic by ingestion; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Toxicology
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BY2308000
- ridadr
- 2811
- hs_code
- 29221990
- Toxicity
- mouse,LD50,oral,500mg/kg (500mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 89, Pg. 153, 1947.
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,Xi
- safety_code
- 26-28-36/37/39-45
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335-H400
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P273-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 4-(hexyloxy)-: INACTIVE
Applications
Uses4-(Hexyloxy)aniline was used in the synthesis of 4-hydroxy-4′-hexyloxyazobenzene.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers69 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
Aladdin Scientific[email protected]
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北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
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安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
Shanghai Witofly Chemical Co.,Ltd[email protected]
合肥恩立医药科技有限公司0551-66399836 18955197623 · [email protected]
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
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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]
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HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
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嘉兴市浙嘉生物科技有限公司0573-85609002 · [email protected]
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上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
濮阳惠成新材料产业技术研究院有限公司15039333257
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上海相辉医药科技有限公司[email protected]
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江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
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Additional notes
DefinitionChEBI: 4-Hexyloxyaniline is an aromatic ether and a substituted aniline.
Related reactions
35 records
Compound notes
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