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2,6,10,14-Hexadecatetraenedioicacid, 10-(hydroxymethyl)-2,6,14-trimethyl-, (E,E,Z,E)- (9CI) structure
2,6,10,14-Hexadecatetraenedioicacid, 10-(hydroxymethyl)-2,6,14-trimethyl-, (E,E,Z,E)- (9CI) structure

2,6,10,14-Hexadecatetraenedioicacid, 10-(hydroxymethyl)-2,6,14-trimethyl-, (E,E,Z,E)- (9CI)

Iupac Name:1-bromo-4-methylbenzene
CAS No.: 106-38-7
Molecular Weight:171.037
Modify Date.: 2022-02-11 09:03
1. Names and Identifiers
1.1 Name
2,6,10,14-Hexadecatetraenedioicacid, 10-(hydroxymethyl)-2,6,14-trimethyl-, (E,E,Z,E)- (9CI)
1.2 Synonyms

plaunotol M-4

1.3 CAS No.
106-38-7
1.4 CID
7805
1.5 Molecular Formula
C20H15O8P (isomer)
1.6 Inchi
InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
1.7 InChkey
ZBTMRBYMKUEVEU-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC=C(C=C1)Br
1.9 Isomers Smiles
CC1=CC=C(C=C1)Br
2. Properties
3.1 Density
1.29
3.1 Melting point
26-29℃
3.1 Refractive index
1.549
3.1 Flash Point
208.3°C
3.1 Vapour pressure
1.04mmHg at 25°C
3.1 Precise Quality
169.97300
3.1 PSA
0.00000
3.1 logP
2.75750
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 Packing Group
III
4.1 Hazard Class
9
4.1 Hazard Declaration
H302-H315
4.1 RIDADR
UN No 8027
4.1 WGK Germany
3
4.1 RTECS
XS7965600
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 171.037g/mol
  • Molecular Formula: C20H15O8P
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 169.97311
  • Monoisotopic Mass: 169.97311
  • Complexity: 62.8
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Topological Polar Surface Area: 0
  • Heavy Atom Count: 8
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
6. Question & Answer
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