Basic information
- CAS
3817-11-6- Standard SMILES
CCCCN(CCCCO)N=O- InChIKey
DIKPQFXYECAYPC-UHFFFAOYSA-N- Molecular formula
- C8H18N2O2
- Average molar mass
- 174.24 g/mol
- Monoisotopic mass
- 174.13682782
Overview
4-hydroxybutylbutylnitrosamine is a dark red liquid. (NTP, 1992)
Names & identifiers
- Preferred name
- N-butyl-N-(4-hydroxybutyl)nitrosamine
- IUPAC
- N-butyl-N-(4-hydroxybutyl)nitrous amide
- English name
- N-N-Butyl-N-butan-4-ol-nitrosamine
- Molecular formula
- C8H18N2O2
- Molecular weight
- 174.24
Names & synonyms
N-Butyl-N-(4-hydroxybutyl)nitrosamine3817-11-6ButylhydroxybutylnitrosamineN-Nitrosobutylbutanolamine4-(Butylnitrosamino)-1-butanol4-(Butylnitrosoamino)butanolButylbutanolnitrosamineN-Butyl-(4-hydroxybutyl)nitrosamineButanol (4)-butyl-nitrosamineN-Nitroso-N-butyl-(4-hydroxybutyl)amine4-(N-Butylnitrosamino)-1-butanolButyl(4-hydroxybutyl)nitrosamine
Show more names
BBNHbbnNbhaBhbnBbnohOh-bbnbutyl-butanol-nitrosamine
CHEBI:91275n-butyl-n-(4-hydroxybutyl) nitrosamineRefChem:388849N Nitrosobutyl 4 hydroxybutylamineN-Nitrosobutyl-4-hydroxybutylamine1-Butanol, 4-(butylnitrosoamino)-N-butyl-N-(4-hydroxybutyl)nitrous amide4-[butyl(nitroso)amino]butan-1-ol
Database identifiers
- CAS
3817-11-6- PubChem CID
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 109
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrosamines
Solubility10 to 50 mg/mL at 64 °F (NTP, 1992)
Physical Description
4-hydroxybutylbutylnitrosamine is a dark red liquid. (NTP, 1992)
Dark red liquid; [CAMEO]
Physicochemical properties
- Boiling point
- 167 °C · 167 °C / 5mmHg
- Density
- 1.01 · 1.01
- refractive index
- 1.47 · 1.4700-1.4740
- Flash point
- 147 °C · 147 °C
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- pka
- 15.03 · 15.03±0.10(Predicted)
- color
- Light yellow to Amber to Dark green
- Stability
- Stability
- InChI
- 1S/C8H18N2O2/c1-2-3-6-10(9-12)7-4-5-8-11/h11H,2-8H2,1H3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
DOT LabelPoison
Fire HazardsExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Health HazardsExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Hazards Summary
Causes vascular changes and hemorrhages in subcutaneous lethal-dose studies of hamsters; Causes muscle weakness, bladder inflammation, and tumors of the kidney and bladder in 20-week constant oral studies of mice and rats; [RTECS] May cause irritation; Harmful by ingestion; May cause cancer; [Sigma-Aldrich MSDS] See NITROSAMINES.
Reactive GroupAlcohols and Polyols
Reactivity Profile
A hydroxylated and nitrated amine. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.
Chemistry & industry
Applications
UsesN-Butyl-N-(4-hydroxybutyl)nitrosamine (BBN), a carcinogen, is used to induce histiologically relevant aggressive urinary bladder cancer in animal models.
General DescriptionDark red liquid.
Suppliers48 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]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
焦作沃恩生物科技有限责任公司0391-3702345 18739121806 · [email protected]
石家庄衍晟生物科技有限公司18332018567; 18332018567 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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