Complete Ultra-Detailed Product Data – n-Butyl Nitrate (CAS 928-45-0)

1. Full Basic Identification & Registry Information

Core Identity

• CAS No.: 928-45-0
• Chemical Name: n-Butyl Nitrate
• IUPAC Name: Butyl nitrate / Nitric acid butyl ester
• Common Aliases: Normal Butyl Nitrate, 1-Nitrooxybutane
• EINECS / EC No.: 213-172-9
• MDL No.: MFCD00009742
• Molecular Formula: \(\boldsymbol{C_4H_9NO_3}\)
• Structural Formula: \(\boldsymbol{CH_3CH_2CH_2CH_2ONO_2}\)
• SMILES: CCCCON+[O-]
• InChI: 1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3
• InChI Key: QQHZPQUHCAKSOL-UHFFFAOYSA-N
• Molecular Weight: 119.12 g/mol
• UN Transport Number: UN 1993
• HS Customs Code: 2920909090
• Hazard Classification: Class 3 Flammable Liquid, Packing Group III
• Chemical Category: Aliphatic nitrate ester, low-energy nitrate organic synthetic intermediate, fuel additive raw material

2. Comprehensive Physical Properties

Macro Appearance

Quantitative Physical Constant Table

Special Physical Hazards

1. Heating above boiling point triggers slow thermal decomposition, releasing NOₓ toxic brown nitrogen oxide fumes.
2. Vapor irritates eyes and upper respiratory tract; liquid splashing on skin causes mild irritation and lipid dissolution.
3. Heated mixture with combustible organics enhances combustion intensity, acts as mild oxidizing auxiliary.

3. Complete Chemical Properties & Reaction Mechanisms

Core Structural Feature

1. Thermal Decomposition Reaction (Key Risk Reaction)

2. Reduction Reactions

• Mild reduction (Zn/HCl, NaBH₄): Produce n-butanol and ammonia derivatives
• Strong catalytic hydrogenation: Cleaves nitrate group completely to 1-butanol, ammonium salt
• Reaction with strong reducing agents (hydrazine, lithium aluminum hydride): Exothermic, risk of local overheating and deflagration

3. Oxidation Characteristics

4. Hydrolysis Stability

• Cold neutral water: Stable, no reaction
• Strong acid + heating: Hydrolyzes to n-butanol + nitric acid
• Strong alkaline aqueous solution: Slow alkaline hydrolysis, generates butanol + nitrate salt

5. Incompatible Hazardous Materials

• Strong reducing agents: Lithium aluminum hydride, hydrazine, metal powder (Zn, Al, Fe)
• Concentrated strong acids: Concentrated sulfuric acid, concentrated nitric acid (exothermic mixing, accelerates decomposition)
• Easily combustible low-boiling solvents: Ether, petroleum ether, acetone (forms high-risk flammable mixed vapor)
• Avoid long-term contact with copper, iron metal surfaces under heating

Normal-Temperature Stability

4. Export Industrial Grades & Full Quantitative Quality Specifications

Premium Industrial Synthesis Grade (Mainstream Export, GC ≥99.0%)

Lab High-Purity Grade (GC ≥99.5%)

• Single organic impurity ≤0.05%, free acid <0.01%, moisture <50 ppm
• Ultra-low metal ion content, for organic synthesis lab reference substrate and combustion research test agent

5. Detailed Multi-Segment Industrial Application Fields

5.1 Fuel Additive & Combustion Modifier (Largest Consumption)

1. Cetane improver for diesel fuel: Nitrate ester structure promotes rapid ignition of diesel, shortens ignition delay, reduces engine knocking, lowers particulate exhaust emissions.
2. Gasoline combustion auxiliary additive: Increases flame propagation speed, improves complete combustion efficiency, reduces carbon deposit inside engine cylinders.
3. Test fuel standard reagent for internal combustion engine combustion laboratory simulation experiments.

5.2 Fine Organic Synthesis Intermediate

1. Nitrooxy alkyl building block: Introduce nitrate functional group into drug molecules, synthesize nitrate ester cardiovascular vasodilator APIs.
2. Precursor for aliphatic nitro compound synthesis: Reduction to produce 1-nitrobutane, raw material for amine, oxime and heterocyclic fine chemicals.
3. Selective nitrating reagent for mild nitration of aliphatic hydrocarbons under low-temperature neutral conditions (milder than concentrated nitric acid system).

5.3 Explosive & Propellant Auxiliary Raw Material

5.4 Laboratory Analytical Reagent

1. Standard substrate for thermal decomposition kinetics research of nitrate ester compounds.
2. GC calibration reference standard for detection of alkyl nitrate residues in environmental water, soil and fuel samples.

5.5 Other Special Industrial Scenarios

• Plasticizer auxiliary for low-temperature resistant soft polyvinyl chloride resin;
• Anti-corrosion additive for metal cutting oil, improves lubricating and anti-rust performance.

6. Toxicology, Health Hazards & Complete First-Aid Procedures

Toxicity Profile

• Acute Oral Toxicity (Rat LD50): ~1100 mg/kg (moderately harmful if swallowed)
• Dermal Absorption: Mild skin permeation, long-term contact causes skin dryness, erythema and slight inflammation
• Inhalation Hazard: Vapor irritates nasal cavity, throat and bronchus; high concentration inhalation leads to headache, dizziness, nausea, chest tightness
• Chronic Hazard: Long-term repeated exposure may affect liver and blood methemoglobin concentration

Graded Exposure Symptoms

1. Mild inhalation (100–300 ppm): Throat itching, slight cough, eye stinging
2. Medium exposure (500–1000 ppm): Dizziness, fatigue, nausea, blurred vision
3. High concentration inhalation (>1500 ppm): Severe headache, vomiting, dyspnea, risk of methemoglobinemia

Full Standard First-Aid Operations

1. Inhalation: Immediately move victim to well-ventilated fresh air area; rest in semi-reclined position; if breathing difficulty occurs, supply oxygen and send to hospital promptly.
2. Skin Contact: Remove contaminated clothing quickly; flush skin continuously with plenty of running clean water for at least 15 minutes; apply mild skin moisturizer, consult doctor if erythema appears.
3. Eye Splash: Force open eyelids, flush continuously with room-temperature clean water for 15+ minutes; avoid rubbing eyes, mandatory ophthalmologist examination.
4. Oral Ingestion: Do NOT induce vomiting (risk of aspiration into trachea); drink large amount of clean water for dilution; seek emergency medical treatment immediately.
5. Thermal Decomposition Gas Inhalation (NOₓ): High-flow oxygen inhalation, monitor pulmonary edema symptoms for 24 hours.

7. Storage, Handling & Material Compatibility Mandatory Rules

Standard Storage Conditions

1. Warehouse Classification: Class B flammable liquid dedicated chemical warehouse, explosion-proof electrical lighting & ventilation equipment, static grounding for all containers.
2. Temperature Control: Strictly maintain ≤30 ℃, avoid sunlight direct irradiation and heat source stacking; storage away from heating pipes, boilers, hot equipment.
3. Sealing Requirement: All drums fully sealed, prevent volatile vapor leakage; avoid long-term air contact to prevent trace oxidation discoloration.
4. Shelf Life: 12 months under original sealed packaging; re-test purity and free acid index after expiration date.

Strictly Separated Incompatible Materials

• Strong reducing agents: Al metal powder, Zn dust, hydrazine, sodium borohydride
• Concentrated mineral strong acids: H₂SO₄, HNO₃, HCl
• Hypergolic combustible materials: Ether, petroleum ether, nitrocellulose
• Food raw materials, feed, edible additives (independent warehouse partition required)

Safe Operation Handling Specifications

1. Operators must wear anti-static overalls, chemical resistant nitrile gloves, impact-resistant safety goggles; wear activated carbon gas mask under poor ventilation.
2. All tools use non-sparking copper alloy material; mobile phones, lighters, open flame strictly prohibited within 10m operation radius.
3. Pipeline and transfer drums must be statically grounded to eliminate static charge accumulation.
4. Transfer operation avoid rapid pouring splashing; small leakage absorb with dry sand/vermiculite, do not flush directly with large water volume.
5. Empty drums retain slight positive residual pressure, forbid random dismantling and heating empty containers.

8. Export Packaging, Global Transportation Full Regulatory Details

Three Standard Export Packaging Modes

1. Industrial bulk shipment: 200L lined anti-rust steel drum, sealed with PTFE gasket, outer lock valve cap; suitable for full container FCL sea transport.
2. Medium batch order: 25L plastic-lined iron drum, moisture-proof and light-shielding packaging.
3. Lab trial small package: 1L / 5L sealed brown glass bottle with plastic anti-leak outer barrel.

UN & Global Transport Compliance Rules

1. UN Classification: UN 1993, Flammable liquids, n.o.s., Class 3 Flammable Liquid, Packing Group III
2. Road Transport: Delivery vehicles equipped with explosion-proof exhaust flame arrester, dry powder + CO₂ dual fire extinguishers; cargo compartment fully ventilated, static grounding wire installed.
3. Ocean Shipment: Comply with IMDG Code dangerous goods standard; full set hazard label pasted on each drum, no stacking over two layers.
4. Loading Restrictions: Forbid mixed loading with strong reductants, concentrated acids, toxic chemicals and food-grade goods in one container; fix drums with wooden wedges to prevent collision leakage during voyage.

Complete Export Customs Clearance Document Package

• Batch Certificate of Analysis (COA) purity test report
• GHS-compliant MSDS / SDS
• Technical Data Sheet (TDS)
• IMDG Marine Dangerous Goods Declaration
• Hazard Classification Identification Certificate
• Customs HS classification document

9. GHS Global Hazard Label & Safety Statement

Signal Word: Warning

Core Hazard Codes (H-Statements)

Precautionary P-Statements

10. Fire Fighting & Liquid Leak Emergency Disposal Plan

Approved Fire Extinguishing Agents

• Primary: Dry chemical powder fire extinguisher, carbon dioxide (CO₂) extinguisher
• Auxiliary: Alcohol-resistant foam fire extinguishing agent
• Forbidden: Straight high-pressure water jet (vaporizes liquid to expand flammable vapor range, aggravate fire spread)

Liquid Leak Step-by-Step Emergency Operation

1. Cut all ignition sources in surrounding area, evacuate personnel to upwind safe zone, isolate leakage area and restrict entry.
2. Small leakage: Cover with dry sand, vermiculite or inert absorbent material; collect absorbed waste into sealed hazardous waste metal barrel for professional disposal, do not discharge into sewer directly.
3. Large bulk drum leakage: Build sand retaining dike to contain liquid outflow, prevent flowing into river, sewage pipeline and low-lying confined space.
4. Open ventilation equipment to dilute flammable vapor concentration; continuously monitor vapor explosion limit until concentration drops below 1% LEL.
5. Waste liquid treatment: Entrust qualified hazardous waste disposal unit for incineration decomposition, forbidden direct discharge into environment.

11. Printable Export Standard COA Template

CERTIFICATE OF ANALYSIS